CID 6482060

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

Structural Information

Molecular Formula
C62H121NO23S4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCOC[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)OCCCCCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C62H121NO23S4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-79-51-55(80-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)52-81-62(61(65)66)50-56(84-88(70,71)72)58(63-54(3)64)60(83-62)59(86-90(76,77)78)57(85-89(73,74)75)53-82-87(67,68)69/h55-60H,4-53H2,1-3H3,(H,63,64)(H,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)/t55-,56+,57-,58-,59-,60-,62-/m1/s1
InChIKey
VGNSXROJJZFWGY-VBGYGFJNSA-N
Compound name
(2R,4S,5S,6R)-5-acetamido-2-[(2R)-2,3-di(tetracosoxy)propoxy]-4-sulfooxy-6-[(1S,2R)-1,2,3-trisulfooxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1375.7212 Da
Monoisotopic Mass

18.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1376.7285 295.2
[M+Na]+ 1398.7104 300.4
[M-H]- 1374.7139 298.1
[M+NH4]+ 1393.7550 297.8
[M+K]+ 1414.6844 284.5
[M+H-H2O]+ 1358.7185 284.6
[M+HCOO]- 1420.7194 298.3
[M+CH3COO]- 1434.7351 347.4
[M+Na-2H]- 1396.6959 323.8
[M]+ 1375.7207 310.5
[M]- 1375.7217 310.5
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.