CID 6482069

[(1s,2r)-1-[(2r,3s,4s,6s)-3-acetamido-6-[[3-docosoxy-2-(docosoxymethyl)-2-methyl-propyl]carbamoyl]-6-methoxy-4-sulfooxy-tetrahydropyran-2-yl]-2,3-disulfooxy-propyl] hydrogen sulfate

Structural Information

Molecular Formula
C61H120N2O22S4
SMILES
CCCCCCCCCCCCCCCCCCCCCCOCC(C)(CNC(=O)[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)NC(=O)C)OS(=O)(=O)O)OC)COCCCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C61H120N2O22S4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-79-51-60(4,52-80-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)50-62-59(65)61(78-5)48-54(83-87(69,70)71)56(63-53(3)64)58(82-61)57(85-89(75,76)77)55(84-88(72,73)74)49-81-86(66,67)68/h54-58H,6-52H2,1-5H3,(H,62,65)(H,63,64)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)/t54-,55+,56+,57+,58+,61-/m0/s1
InChIKey
QFGZVDJMOBICFN-UPRPISLUSA-N
Compound name
[(1S,2R)-1-[(2R,3S,4S,6S)-3-acetamido-6-[[3-docosoxy-2-(docosoxymethyl)-2-methylpropyl]carbamoyl]-6-methoxy-4-sulfooxyoxan-2-yl]-1,3-disulfooxypropan-2-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1360.7216 Da
Monoisotopic Mass

17.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1361.7289 295.9
[M+Na]+ 1383.7108 301.9
[M-H]- 1359.7143 298.6
[M+NH4]+ 1378.7554 298.7
[M+K]+ 1399.6848 285.9
[M+H-H2O]+ 1343.7189 285.2
[M+HCOO]- 1405.7198 299.2
[M+CH3COO]- 1419.7355 349.3
[M+Na-2H]- 1381.6963 325.1
[M]+ 1360.7211 311.6
[M]- 1360.7221 311.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.