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]+ 386.153306 191.8
[M+Na]+ 408.135248 200.2
[M-H]- 384.138754 197.1
[M+NH4]+ 403.179853 203.9
[M+K]+ 424.109188 195.2
[M+H-H2O]+ 368.143290 183.2
[M+HCOO]- 430.144231 207.7
[M+CH3COO]- 444.159881 222.0
[M+Na-2H]- 406.120696 190.6
[M]+ 385.14548142 199.6
[M]- 385.14657858 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

literature stripe

Patent stripe

patents stripe