CID 6482065

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

Structural Information

Molecular Formula
C61H111NO23S4
SMILES
CCCCCCCCCCCCCCCCCCCCCCOC1=CC(=CC(=C1)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[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)OCCCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C61H111NO23S4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-78-52-46-53(79-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)48-54(47-52)81-61(60(64)65)49-55(83-87(69,70)71)57(62-51(3)63)59(82-61)58(85-89(75,76)77)56(84-88(72,73)74)50-80-86(66,67)68/h46-48,55-59H,4-45,49-50H2,1-3H3,(H,62,63)(H,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)/t55-,56+,57+,58+,59+,61+/m0/s1
InChIKey
CRLVSOMLIWCGNK-SRGHMFCOSA-N
Compound name
(2S,4S,5S,6R)-5-acetamido-2-[3,5-di(docosoxy)phenoxy]-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

1353.643 Da
Monoisotopic Mass

18.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1354.6503 300.2
[M+Na]+ 1376.6322 307.2
[M-H]- 1352.6357 303.8
[M+NH4]+ 1371.6768 303.6
[M+K]+ 1392.6062 290.3
[M+H-H2O]+ 1336.6403 289.3
[M+HCOO]- 1398.6412 304.0
[M+CH3COO]- 1412.6569 347.7
[M+Na-2H]- 1374.6177 327.9
[M]+ 1353.6425 318.5
[M]- 1353.6435 318.5
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.