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 229.9
[M+Na]+ 582.11526 238.6
[M+NH4]+ 577.15986 230.7
[M+K]+ 598.08920 239.7
[M-H]- 558.11876 231.8
[M+Na-2H]- 580.10071 228.8
[M]+ 559.12549 231.5
[M]- 559.12659 231.5
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.