CID 16077676

.beta.-d-glucopyranoside, methyl 2,3,4,6-tetrakis-o-[3-[(1,2-dicarboxyethyl)thio]propyl]-

Structural Information

Molecular Formula
C35H54O22S4
SMILES
CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCCCSC(CC(=O)O)C(=O)O)OCCCSC(CC(=O)O)C(=O)O)OCCCSC(CC(=O)O)C(=O)O)OCCCSC(CC(=O)O)C(=O)O
InChI
InChI=1S/C35H54O22S4/c1-52-35-30(56-9-5-13-61-23(34(50)51)17-27(42)43)29(55-8-4-12-60-22(33(48)49)16-26(40)41)28(54-7-3-11-59-21(32(46)47)15-25(38)39)19(57-35)18-53-6-2-10-58-20(31(44)45)14-24(36)37/h19-23,28-30,35H,2-18H2,1H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/t19-,20?,21?,22?,23?,28-,29+,30-,35-/m1/s1
InChIKey
FUNGMIWMDVLLMJ-ORRIYDTBSA-N
Compound name
2-[3-[[(2R,3R,4S,5R,6R)-3,4,5-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

954.199 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.20628 243.2
[M+Na]+ 977.18822 245.1
[M-H]- 953.19172 248.1
[M+NH4]+ 972.23282 246.5
[M+K]+ 993.16216 235.8
[M+H-H2O]+ 937.19626 233.5
[M+HCOO]- 999.19720 248.0
[M+CH3COO]- 1013.2129 294.9
[M+Na-2H]- 975.17367 272.7
[M]+ 954.19845 269.3
[M]- 954.19955 269.3
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.