CID 16077675

.beta.-d-glucopyranoside, methyl 2,3,4,6-tetrakis-o-[3-[(2-carboxyethyl)thio]propyl]-

Structural Information

Molecular Formula
C31H54O14S4
SMILES
CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCCCSCCC(=O)O)OCCCSCCC(=O)O)OCCCSCCC(=O)O)OCCCSCCC(=O)O
InChI
InChI=1S/C31H54O14S4/c1-40-31-30(44-13-5-17-49-21-9-27(38)39)29(43-12-4-16-48-20-8-26(36)37)28(42-11-3-15-47-19-7-25(34)35)23(45-31)22-41-10-2-14-46-18-6-24(32)33/h23,28-31H,2-22H2,1H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39)/t23-,28-,29+,30-,31-/m1/s1
InChIKey
SDJJYKIJPOILTJ-SGNWYVHDSA-N
Compound name
3-[3-[[(2R,3R,4S,5R,6R)-3,4,5-tris[3-(2-carboxyethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

778.2396 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.24688 298.2
[M+Na]+ 801.22882 291.3
[M-H]- 777.23232 283.6
[M+NH4]+ 796.27342 298.9
[M+K]+ 817.20276 294.2
[M+H-H2O]+ 761.23686 297.6
[M+HCOO]- 823.23780 298.9
[M+CH3COO]- 837.25345 272.3
[M+Na-2H]- 799.21427 275.5
[M]+ 778.23905 301.4
[M]- 778.24015 301.4
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.