CID 21137746

Rivoglitazone metabolite m10

Structural Information

Molecular Formula
C20H23N3O5S
SMILES
CN1C2=C(C=CC(=C2)OC)N=C1COC3=CC=C(C=C3)CC(C(=O)N)S(=O)(=O)C
InChI
InChI=1S/C20H23N3O5S/c1-23-17-11-15(27-2)8-9-16(17)22-19(23)12-28-14-6-4-13(5-7-14)10-18(20(21)24)29(3,25)26/h4-9,11,18H,10,12H2,1-3H3,(H2,21,24)
InChIKey
CFOSYNLCBUVBPB-UHFFFAOYSA-N
Compound name
3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-methylsulfonylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

417.13583 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.14311 198.5
[M+Na]+ 440.12505 206.8
[M-H]- 416.12855 204.0
[M+NH4]+ 435.16965 208.8
[M+K]+ 456.09899 202.8
[M+H-H2O]+ 400.13309 190.2
[M+HCOO]- 462.13403 213.3
[M+CH3COO]- 476.14968 225.6
[M+Na-2H]- 438.11050 198.8
[M]+ 417.13528 207.0
[M]- 417.13638 207.0
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

patents stripe