CID 9890581

Rivoglitazone metabolite m11

Structural Information

Molecular Formula
C19H17N3O7S2
SMILES
CN1C2=C(C=CC(=C2)OS(=O)(=O)O)N=C1COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4
InChI
InChI=1S/C19H17N3O7S2/c1-22-15-9-13(29-31(25,26)27)6-7-14(15)20-17(22)10-28-12-4-2-11(3-5-12)8-16-18(23)21-19(24)30-16/h2-7,9,16H,8,10H2,1H3,(H,21,23,24)(H,25,26,27)
InChIKey
INUMSVMFZRMZEH-UHFFFAOYSA-N
Compound name
[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

463.05078 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.05806 205.5
[M+Na]+ 486.04000 215.7
[M+NH4]+ 481.08460 209.0
[M+K]+ 502.01394 211.9
[M-H]- 462.04350 205.9
[M+Na-2H]- 484.02545 208.3
[M]+ 463.05023 207.6
[M]- 463.05133 207.6
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.