CID 21137742

Rivoglitazone metabolite m20

Structural Information

Molecular Formula
C20H23N3O3S
SMILES
CN1C2=C(C=CC(=C2)OC)N=C1COC3=CC=C(C=C3)CC(C(=O)N)SC
InChI
InChI=1S/C20H23N3O3S/c1-23-17-11-15(25-2)8-9-16(17)22-19(23)12-26-14-6-4-13(5-7-14)10-18(27-3)20(21)24/h4-9,11,18H,10,12H2,1-3H3,(H2,21,24)
InChIKey
YRWDVEHLYSHYAE-UHFFFAOYSA-N
Compound name
3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-methylsulfanylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

385.14603 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.15331 191.8
[M+Na]+ 408.13525 200.2
[M-H]- 384.13875 197.1
[M+NH4]+ 403.17985 203.9
[M+K]+ 424.10919 195.2
[M+H-H2O]+ 368.14329 183.2
[M+HCOO]- 430.14423 207.7
[M+CH3COO]- 444.15988 222.0
[M+Na-2H]- 406.12070 190.6
[M]+ 385.14548 199.6
[M]- 385.14658 199.6
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.