CID 484690

2-(dodecyloxy)ethyl 2,3,4,6-tetra-o-sulfo-beta-d-glucopyranoside

Structural Information

Molecular Formula
C20H40O19S4
SMILES
CCCCCCCCCCCCOCCO[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/C20H40O19S4/c1-2-3-4-5-6-7-8-9-10-11-12-33-13-14-34-20-19(39-43(30,31)32)18(38-42(27,28)29)17(37-41(24,25)26)16(36-20)15-35-40(21,22)23/h16-20H,2-15H2,1H3,(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)/t16-,17-,18+,19-,20-/m1/s1
InChIKey
VESKSDQHGPPOFZ-OUUBHVDSSA-N
Compound name
[(2R,3R,4S,5R,6R)-2-(2-dodecoxyethoxy)-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

712.1047 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.11198 239.8
[M+Na]+ 735.09392 231.8
[M-H]- 711.09742 238.0
[M+NH4]+ 730.13852 244.9
[M+K]+ 751.06786 232.9
[M+H-H2O]+ 695.10196 233.5
[M+HCOO]- 757.10290 257.8
[M+CH3COO]- 771.11855 253.7
[M+Na-2H]- 733.07937 223.5
[M]+ 712.10415 251.6
[M]- 712.10525 251.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.