CID 3057156

Bis(methyl 4,6-o-benzylidene-2-o-thiocarbonyl-alpha-d glucopyranoside)disulfide

Structural Information

Molecular Formula
C30H34O14S4
SMILES
C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OCSSCO[C@@H]3[C@@H]([C@H]([C@H]4[C@H](O3)COC(O4)C5=CC=CC=C5)O)OC(=O)S)OC(=O)S)O)OC(O1)C6=CC=CC=C6
InChI
InChI=1S/C30H34O14S4/c31-19-21-17(11-35-25(41-21)15-7-3-1-4-8-15)39-27(23(19)43-29(33)45)37-13-47-48-14-38-28-24(44-30(34)46)20(32)22-18(40-28)12-36-26(42-22)16-9-5-2-6-10-16/h1-10,17-28,31-32H,11-14H2,(H,33,45)(H,34,46)/t17-,18-,19+,20+,21-,22-,23-,24-,25?,26?,27+,28+/m1/s1
InChIKey
NGZZMADWRGDHKN-KDKGQNDPSA-N
Compound name
[(4aR,6R,7R,8S,8aS)-6-[[[(4aR,6R,7R,8S,8aS)-8-hydroxy-2-phenyl-7-sulfanylcarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyldisulfanyl]methoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethanethioic S-acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

746.0831 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.09038 232.9
[M+Na]+ 769.07232 284.0
[M+NH4]+ 764.11692 235.3
[M+K]+ 785.04626 286.7
[M-H]- 745.07582 241.9
[M+Na-2H]- 767.05777 304.6
[M]+ 746.08255 237.6
[M]- 746.08365 237.6
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.