CID 475562

Octyl-.beta.-d-thioglucopyranose sodium sulfate

Structural Information

Molecular Formula
C14H28O17S5
SMILES
CCCCCCCCS[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/C14H28O17S5/c1-2-3-4-5-6-7-8-32-14-13(31-36(24,25)26)12(30-35(21,22)23)11(29-34(18,19)20)10(28-14)9-27-33(15,16)17/h10-14H,2-9H2,1H3,(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)/t10-,11-,12+,13-,14+/m1/s1
InChIKey
HWXKTYBSQFMOJY-RGDJUOJXSA-N
Compound name
[(2S,3R,4S,5R,6R)-2-octylsulfanyl-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

627.993 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.00028 213.2
[M+Na]+ 650.98222 205.5
[M-H]- 626.98572 209.3
[M+NH4]+ 646.02682 216.2
[M+K]+ 666.95616 206.3
[M+H-H2O]+ 610.99026 221.1
[M+HCOO]- 672.99120 231.9
[M+CH3COO]- 687.00685 238.8
[M+Na-2H]- 648.96767 242.7
[M]+ 627.99245 224.2
[M]- 627.99355 224.2
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.