CID 16077674

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

Structural Information

Molecular Formula
C27H46O14S4
SMILES
CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCCCSCC(=O)O)OCCCSCC(=O)O)OCCCSCC(=O)O)OCCCSCC(=O)O
InChI
InChI=1S/C27H46O14S4/c1-36-27-26(40-9-5-13-45-18-23(34)35)25(39-8-4-12-44-17-22(32)33)24(38-7-3-11-43-16-21(30)31)19(41-27)14-37-6-2-10-42-15-20(28)29/h19,24-27H,2-18H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35)/t19-,24-,25+,26-,27-/m1/s1
InChIKey
NSYYSOMQXGIQTK-KGGTYKQNSA-N
Compound name
2-[3-[[(2R,3R,4S,5R,6R)-3,4,5-tris[3-(carboxymethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

722.17706 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.18434 284.6
[M+Na]+ 745.16628 278.3
[M-H]- 721.16978 271.3
[M+NH4]+ 740.21088 285.3
[M+K]+ 761.14022 279.7
[M+H-H2O]+ 705.17432 284.4
[M+HCOO]- 767.17526 286.8
[M+CH3COO]- 781.19091 263.0
[M+Na-2H]- 743.15173 263.5
[M]+ 722.17651 287.6
[M]- 722.17761 287.6
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.