PubChemLite - Fimasartan (C27H31N7OS)

Structural Information

Molecular Formula

SMILES

CCCCC1=NC(=C(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CC(=S)N(C)C)C

InChI

InChI=1S/C27H31N7OS/c1-5-6-11-24-28-18(2)23(16-25(36)33(3)4)27(35)34(24)17-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-29-31-32-30-26/h7-10,12-15H,5-6,11,16-17H2,1-4H3,(H,29,30,31,32)

InChIKey

AMEROGPZOLAFBN-UHFFFAOYSA-N

Compound name

2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N,N-dimethylethanethioamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	502.23836	221.4
[M+Na]+	524.22030	236.4
[M+NH4]+	519.26490	225.2
[M+K]+	540.19424	228.6
[M-H]-	500.22380	226.4
[M+Na-2H]-	522.20575	229.8
[M]+	501.23053	225.3
[M]-	501.23163	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.23836

221.4

[M+Na]+

524.22030

236.4

[M+NH4]+

519.26490

225.2

[M+K]+

540.19424

228.6

[M-H]-

500.22380

226.4

[M+Na-2H]-

522.20575

229.8

[M]+

501.23053

225.3

[M]-

501.23163

225.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Fimasartan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe