CID 475563

Octadecyl-.beta.-d-thioglucopyranose sodium sulfate

Structural Information

Molecular Formula
C24H48O17S5
SMILES
CCCCCCCCCCCCCCCCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C24H48O17S5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-42-24-23(41-46(34,35)36)22(40-45(31,32)33)21(39-44(28,29)30)20(38-24)19-37-43(25,26)27/h20-24H,2-19H2,1H3,(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/t20-,21-,22+,23-,24+/m1/s1
InChIKey
WQGUIKOPBDGBEV-SJSRKZJXSA-N
Compound name
[(2S,3R,4S,5R,6R)-2-octadecylsulfanyl-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

768.14954 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.15682 246.5
[M+Na]+ 791.13876 237.2
[M-H]- 767.14226 239.5
[M+NH4]+ 786.18336 249.1
[M+K]+ 807.11270 241.2
[M+H-H2O]+ 751.14680 240.0
[M+HCOO]- 813.14774 261.4
[M+CH3COO]- 827.16339 261.3
[M+Na-2H]- 789.12421 230.2
[M]+ 768.14899 257.8
[M]- 768.15009 257.8
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.