PubChemLite - Zolasartan (C24H20BrClN6O3)

Structural Information

Molecular Formula

SMILES

CCCCC1=NC(=C(N1CC2=CC3=C(C=C2)OC(=C3Br)C4=CC=CC=C4C5=NNN=N5)C(=O)O)Cl

InChI

InChI=1S/C24H20BrClN6O3/c1-2-3-8-18-27-22(26)20(24(33)34)32(18)12-13-9-10-17-16(11-13)19(25)21(35-17)14-6-4-5-7-15(14)23-28-30-31-29-23/h4-7,9-11H,2-3,8,12H2,1H3,(H,33,34)(H,28,29,30,31)

InChIKey

FIKYECRHLXONOX-UHFFFAOYSA-N

Compound name

3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid

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]+	555.05418	214.5
[M+Na]+	577.03612	228.5
[M-H]-	553.03962	224.5
[M+NH4]+	572.08072	220.6
[M+K]+	593.01006	215.8
[M+H-H2O]+	537.04416	211.6
[M+HCOO]-	599.04510	224.3
[M+CH3COO]-	613.06075	224.4
[M+Na-2H]-	575.02157	211.4
[M]+	554.04635	240.6
[M]-	554.04745	240.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.05418

214.5

[M+Na]+

577.03612

228.5

[M-H]-

553.03962

224.5

[M+NH4]+

572.08072

220.6

[M+K]+

593.01006

215.8

[M+H-H2O]+

537.04416

211.6

[M+HCOO]-

599.04510

224.3

[M+CH3COO]-

613.06075

224.4

[M+Na-2H]-

575.02157

211.4

[M]+

554.04635

240.6

[M]-

554.04745

240.6

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

Zolasartan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe