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 240.4
[M+Na]+ 769.07232 236.4
[M-H]- 745.07582 247.0
[M+NH4]+ 764.11692 230.0
[M+K]+ 785.04626 240.9
[M+H-H2O]+ 729.08036 235.2
[M+HCOO]- 791.08130 226.8
[M+CH3COO]- 805.09695 239.5
[M+Na-2H]- 767.05777 282.4
[M]+ 746.08255 285.0
[M]- 746.08365 285.0
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.