CID 6482072

(2r,4s,5s,6r)-5-acetamido-2-(16-hydroxy-16-oxo-hexadecoxy)-4-sulfooxy-6-[(1s,2r)-1,2,3-trisulfooxypropyl]tetrahydropyran-2-carboxylic acid

Structural Information

Molecular Formula
C27H49NO23S4
SMILES
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)(C(=O)O)OCCCCCCCCCCCCCCCC(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C27H49NO23S4/c1-19(29)28-23-20(49-53(37,38)39)17-27(26(32)33,46-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-22(30)31)48-25(23)24(51-55(43,44)45)21(50-54(40,41)42)18-47-52(34,35)36/h20-21,23-25H,2-18H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)/t20-,21+,23+,24+,25+,27+/m0/s1
InChIKey
ICGXOLYXAXBVHA-BQOTYCNTSA-N
Compound name
(2R,4S,5S,6R)-5-acetamido-2-(15-carboxypentadecoxy)-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

883.15784 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 884.16512 208.5
[M+Na]+ 906.14706 213.2
[M-H]- 882.15056 211.0
[M+NH4]+ 901.19166 211.5
[M+K]+ 922.12100 201.8
[M+H-H2O]+ 866.15510 200.1
[M+HCOO]- 928.15604 213.9
[M+CH3COO]- 942.17169 280.2
[M+Na-2H]- 904.13251 234.3
[M]+ 883.15729 223.6
[M]- 883.15839 223.6
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.