CID 118753460

Chembl3542322

Structural Information

Molecular Formula
C25H25N3O10S
SMILES
CN1C2=C(C=CC(=C2)O)N=C1COC3=CC=C(C=C3)CC4C(=O)N(C(=O)S4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C25H25N3O10S/c1-27-15-9-12(29)4-7-14(15)26-17(27)10-37-13-5-2-11(3-6-13)8-16-22(33)28(25(36)39-16)23-20(32)18(30)19(31)21(38-23)24(34)35/h2-7,9,16,18-21,23,29-32H,8,10H2,1H3,(H,34,35)/t16?,18-,19-,20+,21-,23+/m0/s1
InChIKey
YYZDNTNEFQUACB-XKNZTYMWSA-N
Compound name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[5-[[4-[(6-hydroxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

559.12604 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.13332 224.1
[M+Na]+ 582.11526 229.5
[M-H]- 558.11876 230.1
[M+NH4]+ 577.15986 224.6
[M+K]+ 598.08920 227.1
[M+H-H2O]+ 542.12330 217.8
[M+HCOO]- 604.12424 227.0
[M+CH3COO]- 618.13989 244.0
[M+Na-2H]- 580.10071 216.2
[M]+ 559.12549 228.8
[M]- 559.12659 228.8
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.