Logo Cheminformatics Tool for Probabilistic Identification of Carbohydrates
(CTPIC)
v 1.1 (Spring 2020)
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Process a structure file
Publication files:

Submission ID: PEU
File name: alatis_output_compound.sdf

Formula: C55H112O28
Compound mass: 1221.4565000000075
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.88
  • Compound probability: 1.00

List of identified carbohydrate fragments:

  • C4H9O3
    Fragment probability: 0.81
    Fragment mass: 105.1121
    Fragment main chain atoms: [2, 3, 58, 6]
    Fragment all atoms: [2, 87, 88, 56, 195, 3, 89, 90, 58, 6, 95, 96, 7, 97, 98, 60]

  • C6H13O4
    Fragment probability: 0.79
    Fragment mass: 149.1645
    Fragment main chain atoms: [2, 3, 58, 6, 7, 60, 10]
    Fragment all atoms: [2, 87, 88, 56, 195, 3, 89, 90, 58, 6, 95, 96, 7, 97, 98, 60, 10, 103, 104, 11, 105, 106, 62]

  • C8H17O5
    Fragment probability: 0.78
    Fragment mass: 193.21690000000004
    Fragment main chain atoms: [2, 3, 58, 6, 7, 60, 10, 11, 62, 14]
    Fragment all atoms: [2, 87, 88, 56, 195, 3, 89, 90, 58, 6, 95, 96, 7, 97, 98, 60, 10, 103, 104, 11, 105, 106, 62, 14, 111, 112, 15, 113, 114, 64]

  • C10H21O6
    Fragment probability: 0.78
    Fragment mass: 237.26930000000007
    Fragment main chain atoms: [2, 3, 58, 6, 7, 60, 10, 11, 62, 14, 15, 64, 18]
    Fragment all atoms: [2, 87, 88, 56, 195, 3, 89, 90, 58, 6, 95, 96, 7, 97, 98, 60, 10, 103, 104, 11, 105, 106, 62, 14, 111, 112, 15, 113, 114, 64, 18, 119, 120, 19, 121, 122, 66]

  • C12H25O7
    Fragment probability: 0.77
    Fragment mass: 281.3217000000001
    Fragment main chain atoms: [2, 3, 58, 6, 7, 60, 10, 11, 62, 14, 15, 64, 18, 19, 66, 22, 23]
    Fragment all atoms: [2, 87, 88, 56, 195, 3, 89, 90, 58, 6, 95, 96, 7, 97, 98, 60, 10, 103, 104, 11, 105, 106, 62, 14, 111, 112, 15, 113, 114, 64, 18, 119, 120, 19, 121, 122, 66, 22, 127, 128, 23, 129, 130, 68]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [4, 5, 59, 8]
    Fragment all atoms: [4, 91, 92, 57, 5, 93, 94, 59, 8, 99, 100, 9, 101, 102, 61]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [4, 5, 59, 8, 9, 61, 12]
    Fragment all atoms: [4, 91, 92, 57, 5, 93, 94, 59, 8, 99, 100, 9, 101, 102, 61, 12, 107, 108, 13, 109, 110, 63]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [4, 5, 59, 8, 9, 61, 12, 13, 63, 16]
    Fragment all atoms: [4, 91, 92, 57, 5, 93, 94, 59, 8, 99, 100, 9, 101, 102, 61, 12, 107, 108, 13, 109, 110, 63, 16, 115, 116, 17, 117, 118, 65]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [4, 5, 59, 8, 9, 61, 12, 13, 63, 16, 17, 65, 20]
    Fragment all atoms: [4, 91, 92, 57, 5, 93, 94, 59, 8, 99, 100, 9, 101, 102, 61, 12, 107, 108, 13, 109, 110, 63, 16, 115, 116, 17, 117, 118, 65, 20, 123, 124, 21, 125, 126, 67]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [4, 5, 59, 8, 9, 61, 12, 13, 63, 16, 17, 65, 20, 21, 67, 24, 25]
    Fragment all atoms: [4, 91, 92, 57, 5, 93, 94, 59, 8, 99, 100, 9, 101, 102, 61, 12, 107, 108, 13, 109, 110, 63, 16, 115, 116, 17, 117, 118, 65, 20, 123, 124, 21, 125, 126, 67, 24, 131, 132, 25, 133, 134, 69]

  • C3H7O2
    Fragment probability: 0.75
    Fragment mass: 75.0862
    Fragment main chain atoms: [4, 57, 1]
    Fragment all atoms: [4, 91, 92, 5, 93, 94, 59, 57, 1, 84, 85, 86]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [6, 7, 60, 10]
    Fragment all atoms: [6, 95, 96, 58, 7, 97, 98, 60, 10, 103, 104, 11, 105, 106, 62]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [6, 7, 60, 10, 11, 62, 14]
    Fragment all atoms: [6, 95, 96, 58, 7, 97, 98, 60, 10, 103, 104, 11, 105, 106, 62, 14, 111, 112, 15, 113, 114, 64]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [6, 7, 60, 10, 11, 62, 14, 15, 64, 18]
    Fragment all atoms: [6, 95, 96, 58, 7, 97, 98, 60, 10, 103, 104, 11, 105, 106, 62, 14, 111, 112, 15, 113, 114, 64, 18, 119, 120, 19, 121, 122, 66]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [6, 7, 60, 10, 11, 62, 14, 15, 64, 18, 19, 66, 22]
    Fragment all atoms: [6, 95, 96, 58, 7, 97, 98, 60, 10, 103, 104, 11, 105, 106, 62, 14, 111, 112, 15, 113, 114, 64, 18, 119, 120, 19, 121, 122, 66, 22, 127, 128, 23, 129, 130, 68]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [6, 7, 60, 10, 11, 62, 14, 15, 64, 18, 19, 66, 22, 23, 68, 26, 27]
    Fragment all atoms: [6, 95, 96, 58, 7, 97, 98, 60, 10, 103, 104, 11, 105, 106, 62, 14, 111, 112, 15, 113, 114, 64, 18, 119, 120, 19, 121, 122, 66, 22, 127, 128, 23, 129, 130, 68, 26, 135, 136, 27, 137, 138, 70]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [8, 9, 61, 12]
    Fragment all atoms: [8, 99, 100, 59, 9, 101, 102, 61, 12, 107, 108, 13, 109, 110, 63]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [8, 9, 61, 12, 13, 63, 16]
    Fragment all atoms: [8, 99, 100, 59, 9, 101, 102, 61, 12, 107, 108, 13, 109, 110, 63, 16, 115, 116, 17, 117, 118, 65]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [8, 9, 61, 12, 13, 63, 16, 17, 65, 20]
    Fragment all atoms: [8, 99, 100, 59, 9, 101, 102, 61, 12, 107, 108, 13, 109, 110, 63, 16, 115, 116, 17, 117, 118, 65, 20, 123, 124, 21, 125, 126, 67]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [8, 9, 61, 12, 13, 63, 16, 17, 65, 20, 21, 67, 24]
    Fragment all atoms: [8, 99, 100, 59, 9, 101, 102, 61, 12, 107, 108, 13, 109, 110, 63, 16, 115, 116, 17, 117, 118, 65, 20, 123, 124, 21, 125, 126, 67, 24, 131, 132, 25, 133, 134, 69]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [8, 9, 61, 12, 13, 63, 16, 17, 65, 20, 21, 67, 24, 25, 69, 28, 29]
    Fragment all atoms: [8, 99, 100, 59, 9, 101, 102, 61, 12, 107, 108, 13, 109, 110, 63, 16, 115, 116, 17, 117, 118, 65, 20, 123, 124, 21, 125, 126, 67, 24, 131, 132, 25, 133, 134, 69, 28, 139, 140, 29, 141, 142, 71]

  • C5H11O3
    Fragment probability: 0.75
    Fragment mass: 119.1386
    Fragment main chain atoms: [8, 59, 5, 4, 57, 1]
    Fragment all atoms: [8, 99, 100, 9, 101, 102, 61, 59, 5, 93, 94, 4, 91, 92, 57, 1, 84, 85, 86]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [10, 11, 62, 14]
    Fragment all atoms: [10, 103, 104, 60, 11, 105, 106, 62, 14, 111, 112, 15, 113, 114, 64]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [10, 11, 62, 14, 15, 64, 18]
    Fragment all atoms: [10, 103, 104, 60, 11, 105, 106, 62, 14, 111, 112, 15, 113, 114, 64, 18, 119, 120, 19, 121, 122, 66]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [10, 11, 62, 14, 15, 64, 18, 19, 66, 22]
    Fragment all atoms: [10, 103, 104, 60, 11, 105, 106, 62, 14, 111, 112, 15, 113, 114, 64, 18, 119, 120, 19, 121, 122, 66, 22, 127, 128, 23, 129, 130, 68]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [10, 11, 62, 14, 15, 64, 18, 19, 66, 22, 23, 68, 26]
    Fragment all atoms: [10, 103, 104, 60, 11, 105, 106, 62, 14, 111, 112, 15, 113, 114, 64, 18, 119, 120, 19, 121, 122, 66, 22, 127, 128, 23, 129, 130, 68, 26, 135, 136, 27, 137, 138, 70]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [10, 11, 62, 14, 15, 64, 18, 19, 66, 22, 23, 68, 26, 27, 70, 30, 31]
    Fragment all atoms: [10, 103, 104, 60, 11, 105, 106, 62, 14, 111, 112, 15, 113, 114, 64, 18, 119, 120, 19, 121, 122, 66, 22, 127, 128, 23, 129, 130, 68, 26, 135, 136, 27, 137, 138, 70, 30, 143, 144, 31, 145, 146, 72]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [12, 13, 63, 16]
    Fragment all atoms: [12, 107, 108, 61, 13, 109, 110, 63, 16, 115, 116, 17, 117, 118, 65]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [12, 13, 63, 16, 17, 65, 20]
    Fragment all atoms: [12, 107, 108, 61, 13, 109, 110, 63, 16, 115, 116, 17, 117, 118, 65, 20, 123, 124, 21, 125, 126, 67]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [12, 13, 63, 16, 17, 65, 20, 21, 67, 24]
    Fragment all atoms: [12, 107, 108, 61, 13, 109, 110, 63, 16, 115, 116, 17, 117, 118, 65, 20, 123, 124, 21, 125, 126, 67, 24, 131, 132, 25, 133, 134, 69]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [12, 13, 63, 16, 17, 65, 20, 21, 67, 24, 25, 69, 28]
    Fragment all atoms: [12, 107, 108, 61, 13, 109, 110, 63, 16, 115, 116, 17, 117, 118, 65, 20, 123, 124, 21, 125, 126, 67, 24, 131, 132, 25, 133, 134, 69, 28, 139, 140, 29, 141, 142, 71]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [12, 13, 63, 16, 17, 65, 20, 21, 67, 24, 25, 69, 28, 29, 71, 32, 33]
    Fragment all atoms: [12, 107, 108, 61, 13, 109, 110, 63, 16, 115, 116, 17, 117, 118, 65, 20, 123, 124, 21, 125, 126, 67, 24, 131, 132, 25, 133, 134, 69, 28, 139, 140, 29, 141, 142, 71, 32, 147, 148, 33, 149, 150, 73]

  • C7H15O4
    Fragment probability: 0.75
    Fragment mass: 163.191
    Fragment main chain atoms: [12, 61, 9, 8, 59, 5, 4, 57, 1]
    Fragment all atoms: [12, 107, 108, 13, 109, 110, 63, 61, 9, 101, 102, 8, 99, 100, 59, 5, 93, 94, 4, 91, 92, 57, 1, 84, 85, 86]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [14, 15, 64, 18]
    Fragment all atoms: [14, 111, 112, 62, 15, 113, 114, 64, 18, 119, 120, 19, 121, 122, 66]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [14, 15, 64, 18, 19, 66, 22]
    Fragment all atoms: [14, 111, 112, 62, 15, 113, 114, 64, 18, 119, 120, 19, 121, 122, 66, 22, 127, 128, 23, 129, 130, 68]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [14, 15, 64, 18, 19, 66, 22, 23, 68, 26]
    Fragment all atoms: [14, 111, 112, 62, 15, 113, 114, 64, 18, 119, 120, 19, 121, 122, 66, 22, 127, 128, 23, 129, 130, 68, 26, 135, 136, 27, 137, 138, 70]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [14, 15, 64, 18, 19, 66, 22, 23, 68, 26, 27, 70, 30]
    Fragment all atoms: [14, 111, 112, 62, 15, 113, 114, 64, 18, 119, 120, 19, 121, 122, 66, 22, 127, 128, 23, 129, 130, 68, 26, 135, 136, 27, 137, 138, 70, 30, 143, 144, 31, 145, 146, 72]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [14, 15, 64, 18, 19, 66, 22, 23, 68, 26, 27, 70, 30, 31, 72, 34, 35]
    Fragment all atoms: [14, 111, 112, 62, 15, 113, 114, 64, 18, 119, 120, 19, 121, 122, 66, 22, 127, 128, 23, 129, 130, 68, 26, 135, 136, 27, 137, 138, 70, 30, 143, 144, 31, 145, 146, 72, 34, 151, 152, 35, 153, 154, 74]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [16, 17, 65, 20]
    Fragment all atoms: [16, 115, 116, 63, 17, 117, 118, 65, 20, 123, 124, 21, 125, 126, 67]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [16, 17, 65, 20, 21, 67, 24]
    Fragment all atoms: [16, 115, 116, 63, 17, 117, 118, 65, 20, 123, 124, 21, 125, 126, 67, 24, 131, 132, 25, 133, 134, 69]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [16, 17, 65, 20, 21, 67, 24, 25, 69, 28]
    Fragment all atoms: [16, 115, 116, 63, 17, 117, 118, 65, 20, 123, 124, 21, 125, 126, 67, 24, 131, 132, 25, 133, 134, 69, 28, 139, 140, 29, 141, 142, 71]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [16, 17, 65, 20, 21, 67, 24, 25, 69, 28, 29, 71, 32]
    Fragment all atoms: [16, 115, 116, 63, 17, 117, 118, 65, 20, 123, 124, 21, 125, 126, 67, 24, 131, 132, 25, 133, 134, 69, 28, 139, 140, 29, 141, 142, 71, 32, 147, 148, 33, 149, 150, 73]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [16, 17, 65, 20, 21, 67, 24, 25, 69, 28, 29, 71, 32, 33, 73, 36, 37]
    Fragment all atoms: [16, 115, 116, 63, 17, 117, 118, 65, 20, 123, 124, 21, 125, 126, 67, 24, 131, 132, 25, 133, 134, 69, 28, 139, 140, 29, 141, 142, 71, 32, 147, 148, 33, 149, 150, 73, 36, 155, 156, 37, 157, 158, 75]

  • C9H19O5
    Fragment probability: 0.75
    Fragment mass: 207.24340000000004
    Fragment main chain atoms: [16, 63, 13, 12, 61, 9, 8, 59, 5, 4, 57, 1]
    Fragment all atoms: [16, 115, 116, 17, 117, 118, 65, 63, 13, 109, 110, 12, 107, 108, 61, 9, 101, 102, 8, 99, 100, 59, 5, 93, 94, 4, 91, 92, 57, 1, 84, 85, 86]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [18, 19, 66, 22]
    Fragment all atoms: [18, 119, 120, 64, 19, 121, 122, 66, 22, 127, 128, 23, 129, 130, 68]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [18, 19, 66, 22, 23, 68, 26]
    Fragment all atoms: [18, 119, 120, 64, 19, 121, 122, 66, 22, 127, 128, 23, 129, 130, 68, 26, 135, 136, 27, 137, 138, 70]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [18, 19, 66, 22, 23, 68, 26, 27, 70, 30]
    Fragment all atoms: [18, 119, 120, 64, 19, 121, 122, 66, 22, 127, 128, 23, 129, 130, 68, 26, 135, 136, 27, 137, 138, 70, 30, 143, 144, 31, 145, 146, 72]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [18, 19, 66, 22, 23, 68, 26, 27, 70, 30, 31, 72, 34]
    Fragment all atoms: [18, 119, 120, 64, 19, 121, 122, 66, 22, 127, 128, 23, 129, 130, 68, 26, 135, 136, 27, 137, 138, 70, 30, 143, 144, 31, 145, 146, 72, 34, 151, 152, 35, 153, 154, 74]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [18, 19, 66, 22, 23, 68, 26, 27, 70, 30, 31, 72, 34, 35, 74, 38, 39]
    Fragment all atoms: [18, 119, 120, 64, 19, 121, 122, 66, 22, 127, 128, 23, 129, 130, 68, 26, 135, 136, 27, 137, 138, 70, 30, 143, 144, 31, 145, 146, 72, 34, 151, 152, 35, 153, 154, 74, 38, 159, 160, 39, 161, 162, 76]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [20, 21, 67, 24]
    Fragment all atoms: [20, 123, 124, 65, 21, 125, 126, 67, 24, 131, 132, 25, 133, 134, 69]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [20, 21, 67, 24, 25, 69, 28]
    Fragment all atoms: [20, 123, 124, 65, 21, 125, 126, 67, 24, 131, 132, 25, 133, 134, 69, 28, 139, 140, 29, 141, 142, 71]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [20, 21, 67, 24, 25, 69, 28, 29, 71, 32]
    Fragment all atoms: [20, 123, 124, 65, 21, 125, 126, 67, 24, 131, 132, 25, 133, 134, 69, 28, 139, 140, 29, 141, 142, 71, 32, 147, 148, 33, 149, 150, 73]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [20, 21, 67, 24, 25, 69, 28, 29, 71, 32, 33, 73, 36]
    Fragment all atoms: [20, 123, 124, 65, 21, 125, 126, 67, 24, 131, 132, 25, 133, 134, 69, 28, 139, 140, 29, 141, 142, 71, 32, 147, 148, 33, 149, 150, 73, 36, 155, 156, 37, 157, 158, 75]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [20, 21, 67, 24, 25, 69, 28, 29, 71, 32, 33, 73, 36, 37, 75, 40, 41]
    Fragment all atoms: [20, 123, 124, 65, 21, 125, 126, 67, 24, 131, 132, 25, 133, 134, 69, 28, 139, 140, 29, 141, 142, 71, 32, 147, 148, 33, 149, 150, 73, 36, 155, 156, 37, 157, 158, 75, 40, 163, 164, 41, 165, 166, 77]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [22, 23, 68, 26]
    Fragment all atoms: [22, 127, 128, 66, 23, 129, 130, 68, 26, 135, 136, 27, 137, 138, 70]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [22, 23, 68, 26, 27, 70, 30]
    Fragment all atoms: [22, 127, 128, 66, 23, 129, 130, 68, 26, 135, 136, 27, 137, 138, 70, 30, 143, 144, 31, 145, 146, 72]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [22, 23, 68, 26, 27, 70, 30, 31, 72, 34]
    Fragment all atoms: [22, 127, 128, 66, 23, 129, 130, 68, 26, 135, 136, 27, 137, 138, 70, 30, 143, 144, 31, 145, 146, 72, 34, 151, 152, 35, 153, 154, 74]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [22, 23, 68, 26, 27, 70, 30, 31, 72, 34, 35, 74, 38]
    Fragment all atoms: [22, 127, 128, 66, 23, 129, 130, 68, 26, 135, 136, 27, 137, 138, 70, 30, 143, 144, 31, 145, 146, 72, 34, 151, 152, 35, 153, 154, 74, 38, 159, 160, 39, 161, 162, 76]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [22, 23, 68, 26, 27, 70, 30, 31, 72, 34, 35, 74, 38, 39, 76, 42, 43]
    Fragment all atoms: [22, 127, 128, 66, 23, 129, 130, 68, 26, 135, 136, 27, 137, 138, 70, 30, 143, 144, 31, 145, 146, 72, 34, 151, 152, 35, 153, 154, 74, 38, 159, 160, 39, 161, 162, 76, 42, 167, 168, 43, 169, 170, 78]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [24, 25, 69, 28]
    Fragment all atoms: [24, 131, 132, 67, 25, 133, 134, 69, 28, 139, 140, 29, 141, 142, 71]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [24, 25, 69, 28, 29, 71, 32]
    Fragment all atoms: [24, 131, 132, 67, 25, 133, 134, 69, 28, 139, 140, 29, 141, 142, 71, 32, 147, 148, 33, 149, 150, 73]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [24, 25, 69, 28, 29, 71, 32, 33, 73, 36]
    Fragment all atoms: [24, 131, 132, 67, 25, 133, 134, 69, 28, 139, 140, 29, 141, 142, 71, 32, 147, 148, 33, 149, 150, 73, 36, 155, 156, 37, 157, 158, 75]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [24, 25, 69, 28, 29, 71, 32, 33, 73, 36, 37, 75, 40]
    Fragment all atoms: [24, 131, 132, 67, 25, 133, 134, 69, 28, 139, 140, 29, 141, 142, 71, 32, 147, 148, 33, 149, 150, 73, 36, 155, 156, 37, 157, 158, 75, 40, 163, 164, 41, 165, 166, 77]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [24, 25, 69, 28, 29, 71, 32, 33, 73, 36, 37, 75, 40, 41, 77, 44, 45]
    Fragment all atoms: [24, 131, 132, 67, 25, 133, 134, 69, 28, 139, 140, 29, 141, 142, 71, 32, 147, 148, 33, 149, 150, 73, 36, 155, 156, 37, 157, 158, 75, 40, 163, 164, 41, 165, 166, 77, 44, 171, 172, 45, 173, 174, 79]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [26, 27, 70, 30]
    Fragment all atoms: [26, 135, 136, 68, 27, 137, 138, 70, 30, 143, 144, 31, 145, 146, 72]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [26, 27, 70, 30, 31, 72, 34]
    Fragment all atoms: [26, 135, 136, 68, 27, 137, 138, 70, 30, 143, 144, 31, 145, 146, 72, 34, 151, 152, 35, 153, 154, 74]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [26, 27, 70, 30, 31, 72, 34, 35, 74, 38]
    Fragment all atoms: [26, 135, 136, 68, 27, 137, 138, 70, 30, 143, 144, 31, 145, 146, 72, 34, 151, 152, 35, 153, 154, 74, 38, 159, 160, 39, 161, 162, 76]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [26, 27, 70, 30, 31, 72, 34, 35, 74, 38, 39, 76, 42]
    Fragment all atoms: [26, 135, 136, 68, 27, 137, 138, 70, 30, 143, 144, 31, 145, 146, 72, 34, 151, 152, 35, 153, 154, 74, 38, 159, 160, 39, 161, 162, 76, 42, 167, 168, 43, 169, 170, 78]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [26, 27, 70, 30, 31, 72, 34, 35, 74, 38, 39, 76, 42, 43, 78, 46, 47]
    Fragment all atoms: [26, 135, 136, 68, 27, 137, 138, 70, 30, 143, 144, 31, 145, 146, 72, 34, 151, 152, 35, 153, 154, 74, 38, 159, 160, 39, 161, 162, 76, 42, 167, 168, 43, 169, 170, 78, 46, 175, 176, 47, 177, 178, 80]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [28, 29, 71, 32]
    Fragment all atoms: [28, 139, 140, 69, 29, 141, 142, 71, 32, 147, 148, 33, 149, 150, 73]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [28, 29, 71, 32, 33, 73, 36]
    Fragment all atoms: [28, 139, 140, 69, 29, 141, 142, 71, 32, 147, 148, 33, 149, 150, 73, 36, 155, 156, 37, 157, 158, 75]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [28, 29, 71, 32, 33, 73, 36, 37, 75, 40]
    Fragment all atoms: [28, 139, 140, 69, 29, 141, 142, 71, 32, 147, 148, 33, 149, 150, 73, 36, 155, 156, 37, 157, 158, 75, 40, 163, 164, 41, 165, 166, 77]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [28, 29, 71, 32, 33, 73, 36, 37, 75, 40, 41, 77, 44]
    Fragment all atoms: [28, 139, 140, 69, 29, 141, 142, 71, 32, 147, 148, 33, 149, 150, 73, 36, 155, 156, 37, 157, 158, 75, 40, 163, 164, 41, 165, 166, 77, 44, 171, 172, 45, 173, 174, 79]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [28, 29, 71, 32, 33, 73, 36, 37, 75, 40, 41, 77, 44, 45, 79, 48, 49]
    Fragment all atoms: [28, 139, 140, 69, 29, 141, 142, 71, 32, 147, 148, 33, 149, 150, 73, 36, 155, 156, 37, 157, 158, 75, 40, 163, 164, 41, 165, 166, 77, 44, 171, 172, 45, 173, 174, 79, 48, 179, 180, 49, 181, 182, 81]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [30, 31, 72, 34]
    Fragment all atoms: [30, 143, 144, 70, 31, 145, 146, 72, 34, 151, 152, 35, 153, 154, 74]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [30, 31, 72, 34, 35, 74, 38]
    Fragment all atoms: [30, 143, 144, 70, 31, 145, 146, 72, 34, 151, 152, 35, 153, 154, 74, 38, 159, 160, 39, 161, 162, 76]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [30, 31, 72, 34, 35, 74, 38, 39, 76, 42]
    Fragment all atoms: [30, 143, 144, 70, 31, 145, 146, 72, 34, 151, 152, 35, 153, 154, 74, 38, 159, 160, 39, 161, 162, 76, 42, 167, 168, 43, 169, 170, 78]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [30, 31, 72, 34, 35, 74, 38, 39, 76, 42, 43, 78, 46]
    Fragment all atoms: [30, 143, 144, 70, 31, 145, 146, 72, 34, 151, 152, 35, 153, 154, 74, 38, 159, 160, 39, 161, 162, 76, 42, 167, 168, 43, 169, 170, 78, 46, 175, 176, 47, 177, 178, 80]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [30, 31, 72, 34, 35, 74, 38, 39, 76, 42, 43, 78, 46, 47, 80, 50, 51]
    Fragment all atoms: [30, 143, 144, 70, 31, 145, 146, 72, 34, 151, 152, 35, 153, 154, 74, 38, 159, 160, 39, 161, 162, 76, 42, 167, 168, 43, 169, 170, 78, 46, 175, 176, 47, 177, 178, 80, 50, 183, 184, 51, 185, 186, 82]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [32, 33, 73, 36]
    Fragment all atoms: [32, 147, 148, 71, 33, 149, 150, 73, 36, 155, 156, 37, 157, 158, 75]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [32, 33, 73, 36, 37, 75, 40]
    Fragment all atoms: [32, 147, 148, 71, 33, 149, 150, 73, 36, 155, 156, 37, 157, 158, 75, 40, 163, 164, 41, 165, 166, 77]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [32, 33, 73, 36, 37, 75, 40, 41, 77, 44]
    Fragment all atoms: [32, 147, 148, 71, 33, 149, 150, 73, 36, 155, 156, 37, 157, 158, 75, 40, 163, 164, 41, 165, 166, 77, 44, 171, 172, 45, 173, 174, 79]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [32, 33, 73, 36, 37, 75, 40, 41, 77, 44, 45, 79, 48]
    Fragment all atoms: [32, 147, 148, 71, 33, 149, 150, 73, 36, 155, 156, 37, 157, 158, 75, 40, 163, 164, 41, 165, 166, 77, 44, 171, 172, 45, 173, 174, 79, 48, 179, 180, 49, 181, 182, 81]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [32, 33, 73, 36, 37, 75, 40, 41, 77, 44, 45, 79, 48, 49, 81, 52, 53]
    Fragment all atoms: [32, 147, 148, 71, 33, 149, 150, 73, 36, 155, 156, 37, 157, 158, 75, 40, 163, 164, 41, 165, 166, 77, 44, 171, 172, 45, 173, 174, 79, 48, 179, 180, 49, 181, 182, 81, 52, 187, 188, 53, 189, 190, 83]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [34, 35, 74, 38]
    Fragment all atoms: [34, 151, 152, 72, 35, 153, 154, 74, 38, 159, 160, 39, 161, 162, 76]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [34, 35, 74, 38, 39, 76, 42]
    Fragment all atoms: [34, 151, 152, 72, 35, 153, 154, 74, 38, 159, 160, 39, 161, 162, 76, 42, 167, 168, 43, 169, 170, 78]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [34, 35, 74, 38, 39, 76, 42, 43, 78, 46]
    Fragment all atoms: [34, 151, 152, 72, 35, 153, 154, 74, 38, 159, 160, 39, 161, 162, 76, 42, 167, 168, 43, 169, 170, 78, 46, 175, 176, 47, 177, 178, 80]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [34, 35, 74, 38, 39, 76, 42, 43, 78, 46, 47, 80, 50]
    Fragment all atoms: [34, 151, 152, 72, 35, 153, 154, 74, 38, 159, 160, 39, 161, 162, 76, 42, 167, 168, 43, 169, 170, 78, 46, 175, 176, 47, 177, 178, 80, 50, 183, 184, 51, 185, 186, 82]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [34, 35, 74, 38, 39, 76, 42, 43, 78, 46, 47, 80, 50, 51, 82, 54, 55]
    Fragment all atoms: [34, 151, 152, 72, 35, 153, 154, 74, 38, 159, 160, 39, 161, 162, 76, 42, 167, 168, 43, 169, 170, 78, 46, 175, 176, 47, 177, 178, 80, 50, 183, 184, 51, 185, 186, 82, 54, 191, 192, 55, 193, 194, 83]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [36, 37, 75, 40]
    Fragment all atoms: [36, 155, 156, 73, 37, 157, 158, 75, 40, 163, 164, 41, 165, 166, 77]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [36, 37, 75, 40, 41, 77, 44]
    Fragment all atoms: [36, 155, 156, 73, 37, 157, 158, 75, 40, 163, 164, 41, 165, 166, 77, 44, 171, 172, 45, 173, 174, 79]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [36, 37, 75, 40, 41, 77, 44, 45, 79, 48]
    Fragment all atoms: [36, 155, 156, 73, 37, 157, 158, 75, 40, 163, 164, 41, 165, 166, 77, 44, 171, 172, 45, 173, 174, 79, 48, 179, 180, 49, 181, 182, 81]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [36, 37, 75, 40, 41, 77, 44, 45, 79, 48, 49, 81, 52]
    Fragment all atoms: [36, 155, 156, 73, 37, 157, 158, 75, 40, 163, 164, 41, 165, 166, 77, 44, 171, 172, 45, 173, 174, 79, 48, 179, 180, 49, 181, 182, 81, 52, 187, 188, 53, 189, 190, 83]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [36, 37, 75, 40, 41, 77, 44, 45, 79, 48, 49, 81, 52, 53, 83, 55, 54]
    Fragment all atoms: [36, 155, 156, 73, 37, 157, 158, 75, 40, 163, 164, 41, 165, 166, 77, 44, 171, 172, 45, 173, 174, 79, 48, 179, 180, 49, 181, 182, 81, 52, 187, 188, 53, 189, 190, 83, 55, 193, 194, 54, 191, 192, 82]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [38, 39, 76, 42]
    Fragment all atoms: [38, 159, 160, 74, 39, 161, 162, 76, 42, 167, 168, 43, 169, 170, 78]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [38, 39, 76, 42, 43, 78, 46]
    Fragment all atoms: [38, 159, 160, 74, 39, 161, 162, 76, 42, 167, 168, 43, 169, 170, 78, 46, 175, 176, 47, 177, 178, 80]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [38, 39, 76, 42, 43, 78, 46, 47, 80, 50]
    Fragment all atoms: [38, 159, 160, 74, 39, 161, 162, 76, 42, 167, 168, 43, 169, 170, 78, 46, 175, 176, 47, 177, 178, 80, 50, 183, 184, 51, 185, 186, 82]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [38, 39, 76, 42, 43, 78, 46, 47, 80, 50, 51, 82, 54, 55, 83, 53, 52]
    Fragment all atoms: [38, 159, 160, 74, 39, 161, 162, 76, 42, 167, 168, 43, 169, 170, 78, 46, 175, 176, 47, 177, 178, 80, 50, 183, 184, 51, 185, 186, 82, 54, 191, 192, 55, 193, 194, 83, 53, 189, 190, 52, 187, 188, 81]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [38, 39, 76, 42, 43, 78, 46, 47, 80, 50, 51, 82, 54]
    Fragment all atoms: [38, 159, 160, 74, 39, 161, 162, 76, 42, 167, 168, 43, 169, 170, 78, 46, 175, 176, 47, 177, 178, 80, 50, 183, 184, 51, 185, 186, 82, 54, 191, 192, 55, 193, 194, 83]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [40, 41, 77, 44]
    Fragment all atoms: [40, 163, 164, 75, 41, 165, 166, 77, 44, 171, 172, 45, 173, 174, 79]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [40, 41, 77, 44, 45, 79, 48]
    Fragment all atoms: [40, 163, 164, 75, 41, 165, 166, 77, 44, 171, 172, 45, 173, 174, 79, 48, 179, 180, 49, 181, 182, 81]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [40, 41, 77, 44, 45, 79, 48, 49, 81, 52, 53, 83, 55, 54, 82, 51, 50]
    Fragment all atoms: [40, 163, 164, 75, 41, 165, 166, 77, 44, 171, 172, 45, 173, 174, 79, 48, 179, 180, 49, 181, 182, 81, 52, 187, 188, 53, 189, 190, 83, 55, 193, 194, 54, 191, 192, 82, 51, 185, 186, 50, 183, 184, 80]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [40, 41, 77, 44, 45, 79, 48, 49, 81, 52]
    Fragment all atoms: [40, 163, 164, 75, 41, 165, 166, 77, 44, 171, 172, 45, 173, 174, 79, 48, 179, 180, 49, 181, 182, 81, 52, 187, 188, 53, 189, 190, 83]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [40, 41, 77, 44, 45, 79, 48, 49, 81, 52, 53, 83, 55, 54]
    Fragment all atoms: [40, 163, 164, 75, 41, 165, 166, 77, 44, 171, 172, 45, 173, 174, 79, 48, 179, 180, 49, 181, 182, 81, 52, 187, 188, 53, 189, 190, 83, 55, 193, 194, 54, 191, 192, 82]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [42, 43, 78, 46]
    Fragment all atoms: [42, 167, 168, 76, 43, 169, 170, 78, 46, 175, 176, 47, 177, 178, 80]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [42, 43, 78, 46, 47, 80, 50, 51, 82, 54, 55, 83, 53, 52, 81, 49, 48]
    Fragment all atoms: [42, 167, 168, 76, 43, 169, 170, 78, 46, 175, 176, 47, 177, 178, 80, 50, 183, 184, 51, 185, 186, 82, 54, 191, 192, 55, 193, 194, 83, 53, 189, 190, 52, 187, 188, 81, 49, 181, 182, 48, 179, 180, 79]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [42, 43, 78, 46, 47, 80, 50]
    Fragment all atoms: [42, 167, 168, 76, 43, 169, 170, 78, 46, 175, 176, 47, 177, 178, 80, 50, 183, 184, 51, 185, 186, 82]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [42, 43, 78, 46, 47, 80, 50, 51, 82, 54, 55, 83, 53, 52]
    Fragment all atoms: [42, 167, 168, 76, 43, 169, 170, 78, 46, 175, 176, 47, 177, 178, 80, 50, 183, 184, 51, 185, 186, 82, 54, 191, 192, 55, 193, 194, 83, 53, 189, 190, 52, 187, 188, 81]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [42, 43, 78, 46, 47, 80, 50, 51, 82, 54]
    Fragment all atoms: [42, 167, 168, 76, 43, 169, 170, 78, 46, 175, 176, 47, 177, 178, 80, 50, 183, 184, 51, 185, 186, 82, 54, 191, 192, 55, 193, 194, 83]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [44, 45, 79, 48, 49, 81, 52, 53, 83, 55, 54, 82, 51, 50, 80, 47, 46]
    Fragment all atoms: [44, 171, 172, 77, 45, 173, 174, 79, 48, 179, 180, 49, 181, 182, 81, 52, 187, 188, 53, 189, 190, 83, 55, 193, 194, 54, 191, 192, 82, 51, 185, 186, 50, 183, 184, 80, 47, 177, 178, 46, 175, 176, 78]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [44, 45, 79, 48]
    Fragment all atoms: [44, 171, 172, 77, 45, 173, 174, 79, 48, 179, 180, 49, 181, 182, 81]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [44, 45, 79, 48, 49, 81, 52, 53, 83, 55, 54, 82, 51, 50]
    Fragment all atoms: [44, 171, 172, 77, 45, 173, 174, 79, 48, 179, 180, 49, 181, 182, 81, 52, 187, 188, 53, 189, 190, 83, 55, 193, 194, 54, 191, 192, 82, 51, 185, 186, 50, 183, 184, 80]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [44, 45, 79, 48, 49, 81, 52]
    Fragment all atoms: [44, 171, 172, 77, 45, 173, 174, 79, 48, 179, 180, 49, 181, 182, 81, 52, 187, 188, 53, 189, 190, 83]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [44, 45, 79, 48, 49, 81, 52, 53, 83, 55, 54]
    Fragment all atoms: [44, 171, 172, 77, 45, 173, 174, 79, 48, 179, 180, 49, 181, 182, 81, 52, 187, 188, 53, 189, 190, 83, 55, 193, 194, 54, 191, 192, 82]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [46, 47, 80, 50, 51, 82, 54, 55, 83, 53, 52, 81, 49, 48]
    Fragment all atoms: [46, 175, 176, 78, 47, 177, 178, 80, 50, 183, 184, 51, 185, 186, 82, 54, 191, 192, 55, 193, 194, 83, 53, 189, 190, 52, 187, 188, 81, 49, 181, 182, 48, 179, 180, 79]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [46, 47, 80, 50]
    Fragment all atoms: [46, 175, 176, 78, 47, 177, 178, 80, 50, 183, 184, 51, 185, 186, 82]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [46, 47, 80, 50, 51, 82, 54, 55, 83, 53, 52]
    Fragment all atoms: [46, 175, 176, 78, 47, 177, 178, 80, 50, 183, 184, 51, 185, 186, 82, 54, 191, 192, 55, 193, 194, 83, 53, 189, 190, 52, 187, 188, 81]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [46, 47, 80, 50, 51, 82, 54]
    Fragment all atoms: [46, 175, 176, 78, 47, 177, 178, 80, 50, 183, 184, 51, 185, 186, 82, 54, 191, 192, 55, 193, 194, 83]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [48, 49, 81, 52, 53, 83, 55, 54, 82, 51, 50]
    Fragment all atoms: [48, 179, 180, 79, 49, 181, 182, 81, 52, 187, 188, 53, 189, 190, 83, 55, 193, 194, 54, 191, 192, 82, 51, 185, 186, 50, 183, 184, 80]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [48, 49, 81, 52]
    Fragment all atoms: [48, 179, 180, 79, 49, 181, 182, 81, 52, 187, 188, 53, 189, 190, 83]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [48, 49, 81, 52, 53, 83, 55, 54]
    Fragment all atoms: [48, 179, 180, 79, 49, 181, 182, 81, 52, 187, 188, 53, 189, 190, 83, 55, 193, 194, 54, 191, 192, 82]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [50, 51, 82, 54, 55, 83, 53, 52]
    Fragment all atoms: [50, 183, 184, 80, 51, 185, 186, 82, 54, 191, 192, 55, 193, 194, 83, 53, 189, 190, 52, 187, 188, 81]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [50, 51, 82, 54]
    Fragment all atoms: [50, 183, 184, 80, 51, 185, 186, 82, 54, 191, 192, 55, 193, 194, 83]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [52, 53, 83, 55, 54]
    Fragment all atoms: [52, 187, 188, 81, 53, 189, 190, 83, 55, 193, 194, 54, 191, 192, 82]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
P336AOM
4XWL
4EC4
3FFR
2AJS
4POP
6MLS
6OL9
6ASP
4W8O
6HOS
5NIR
3B1Q
5UTU
5L8N
3CC1
2F1F
4KL9
2AAW
1VG9
4HS7
6CJ6
4M6Z
6H7D
6FUV
6I7I
5XAW
3A9F
2VLH
1WMA
3FKH
6C5B
3RJD
6MXT
1T0T
4BGU
4G61
6MO3
4U6T
6AOL
4XJY
6DYT
3F7G
5J81
4ZCS
6DXY
3CMB
6MPD
1ZZM
5NQD
3FD3
1Y4L
3TGW
6JU1
4XVX
2I02
4KVJ
6ECG
2IZ0
2HR7
4Z5Q
3KLT
6DZ5
4KR5
3BHJ
2IZ1
3QNL
3R56
2VLF
6QF3
4MN3
6CSY
6MQQ
6F9V
6MME
2AOA
5ZB2
4N4D
1OXN
3UTO
6DUR
6DVX
1OY7
2YCP
2YHK
4KIH
5L2V
2YCT
5L8I
4RLJ
3ZKK
1OXQ
3H4Q
2AFV
6H2Y
2Y2U
5LKJ
4INN
PG04ODT
4RX5
6FUL
5C3D
5AAN
5E5S
2WYI
6CJ6
5HLR
3SWI
4N4D
5J06
3IT0
4I0U
4AJ0
5CTJ
6HHE
4C4A
5JEI
5C4C
5OV9
3CN9
5FUM
5FUS
4I4D
4MHW
3Q1I
3ATU
3P53
5MOL
5HSS
5YVL
4R36
6CF9
5O6Y
5FOQ
4A5G
3IPO
4YK5
5E5P
4MUU
5BQE
3LO1
5ZB2
5EYI
3ZLT
5CUI
5C4E
5C47
4G62
6GSZ
2Y23
4E9C
5UQD
5N84
4R2Z
5E67
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Citation:

  • Hesam Dashti, William M. Westler, Jonathan R. Wedell, Olga V. Demler, Hamid R. Eghbalnia, John L. Markley & Samia Mora, Probabilistic identification of saccharide moieties in biomolecules and their protein complexes, Scientific Data volume 7, Article number: 210 (2020), https://doi.org/10.1038/s41597-020-0547-y, https://www.nature.com/articles/s41597-020-0547-y

Disclaimer:

  • The custom source code, developed using Python3 in the Linux environment. This work is copyrighted under the terms of GPL, and the results are released under CC0 1.0 Universal of the Open Science Framework. The web-service and the source codes are provided on an “as is” basis without warranty of any kind, either expressed or implied. Any usage of the web-server, or modification and application of the source codes are free for academic use when CTPIC publications are cited.
  • The NetwrokX library is used in the CTPIC source codes.
  • The Open Babel software package is used in the CTPIC source codes.

Contact:

For any question or concern please contact Hesam Dashti (hdashti@bwh.harvard.edu).