CID 484693

3-(docosyloxy)propyl 2,3,4,6-tetra-o-sulfo-beta-d-glucopyranoside

Structural Information

Molecular Formula
C31H62O19S4
SMILES
CCCCCCCCCCCCCCCCCCCCCCOCCCO[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/C31H62O19S4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-44-24-22-25-45-31-30(50-54(41,42)43)29(49-53(38,39)40)28(48-52(35,36)37)27(47-31)26-46-51(32,33)34/h27-31H,2-26H2,1H3,(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)/t27-,28-,29+,30-,31-/m1/s1
InChIKey
GYGPURAZEHTBCS-PXPWAULYSA-N
Compound name
[(2R,3R,4S,5R,6R)-2-(3-docosoxypropoxy)-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

866.2768 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.28408 276.9
[M+Na]+ 889.26602 267.2
[M-H]- 865.26952 271.5
[M+NH4]+ 884.31062 281.7
[M+K]+ 905.23996 272.0
[M+H-H2O]+ 849.27406 269.4
[M+HCOO]- 911.27500 290.7
[M+CH3COO]- 925.29065 279.0
[M+Na-2H]- 887.25147 256.2
[M]+ 866.27625 289.8
[M]- 866.27735 289.8
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.