CID 21137744

Rivoglitazone metabolite m6

Structural Information

Molecular Formula
C20H23N3O4S
SMILES
CN1C2=C(C=CC(=C2)OC)N=C1COC3=CC=C(C=C3)CC(C(=O)N)S(=O)C
InChI
InChI=1S/C20H23N3O4S/c1-23-17-11-15(26-2)8-9-16(17)22-19(23)12-27-14-6-4-13(5-7-14)10-18(20(21)24)28(3)25/h4-9,11,18H,10,12H2,1-3H3,(H2,21,24)
InChIKey
PYGDDEAOIGHCQV-UHFFFAOYSA-N
Compound name
3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-methylsulfinylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

401.14093 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.14821 194.5
[M+Na]+ 424.13015 202.3
[M-H]- 400.13365 199.8
[M+NH4]+ 419.17475 205.6
[M+K]+ 440.10409 198.1
[M+H-H2O]+ 384.13819 185.9
[M+HCOO]- 446.13913 209.5
[M+CH3COO]- 460.15478 224.5
[M+Na-2H]- 422.11560 192.4
[M]+ 401.14038 202.4
[M]- 401.14148 202.4
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