CID 6482066

(2r,4s,5s,6r)-5-acetamido-2-[(2s)-2,3-di(docosanoyloxy)propoxy]-4-sulfooxy-6-[(1s,2r)-1,2,3-trisulfooxypropyl]tetrahydropyran-2-carboxylic acid

Structural Information

Molecular Formula
C58H109NO25S4
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[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)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C58H109NO25S4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-52(61)77-45-49(80-53(62)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)46-78-58(57(63)64)44-50(82-86(68,69)70)54(59-48(3)60)56(81-58)55(84-88(74,75)76)51(83-87(71,72)73)47-79-85(65,66)67/h49-51,54-56H,4-47H2,1-3H3,(H,59,60)(H,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)/t49-,50+,51-,54-,55-,56-,58-/m1/s1
InChIKey
OZAAGTDXOWQEQJ-WFIOZJPDSA-N
Compound name
(2R,4S,5S,6R)-5-acetamido-2-[(2S)-2,3-di(docosanoyloxy)propoxy]-4-sulfooxy-6-[(1S,2R)-1,2,3-trisulfooxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1347.6172 Da
Monoisotopic Mass

16.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1348.6245 277.8
[M+Na]+ 1370.6064 281.8
[M-H]- 1346.6099 282.3
[M+NH4]+ 1365.6510 280.6
[M+K]+ 1386.5804 266.6
[M+H-H2O]+ 1330.6145 267.4
[M+HCOO]- 1392.6154 281.5
[M+CH3COO]- 1406.6311 342.0
[M+Na-2H]- 1368.5919 308.3
[M]+ 1347.6167 294.1
[M]- 1347.6177 294.1
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.