CID 6482068

(2r,4s,5s,6r)-5-acetamido-2-[2,2-bis(docosoxymethyl)butoxy]-4-sulfooxy-6-[(1s,2r)-1,2,3-trisulfooxypropyl]tetrahydropyran-2-carboxylic acid

Structural Information

Molecular Formula
C61H119NO23S4
SMILES
CCCCCCCCCCCCCCCCCCCCCCOCC(CC)(COCCCCCCCCCCCCCCCCCCCCCC)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
InChI
InChI=1S/C61H119NO23S4/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-78-50-60(7-3,51-79-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2)52-80-61(59(64)65)48-54(83-87(69,70)71)56(62-53(4)63)58(82-61)57(85-89(75,76)77)55(84-88(72,73)74)49-81-86(66,67)68/h54-58H,5-52H2,1-4H3,(H,62,63)(H,64,65)(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
CZZQMTKZVAEYQJ-YKVUTMCWSA-N
Compound name
(2R,4S,5S,6R)-5-acetamido-2-[2,2-bis(docosoxymethyl)butoxy]-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

1361.7056 Da
Monoisotopic Mass

17.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1362.7129 290.8
[M+Na]+ 1384.6948 296.8
[M-H]- 1360.6983 293.6
[M+NH4]+ 1379.7394 293.5
[M+K]+ 1400.6688 280.3
[M+H-H2O]+ 1344.7029 280.5
[M+HCOO]- 1406.7038 294.2
[M+CH3COO]- 1420.7195 345.1
[M+Na-2H]- 1382.6803 318.7
[M]+ 1361.7051 304.7
[M]- 1361.7061 304.7
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.