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

5
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.