PubChemLite - O-desethyl candesartan (C22H16N6O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C2=CC=C(C=C2)CN3C4=C(C=CC=C4NC3=O)C(=O)O)C5=NNN=N5

InChI

InChI=1S/C22H16N6O3/c29-21(30)17-6-3-7-18-19(17)28(22(31)23-18)12-13-8-10-14(11-9-13)15-4-1-2-5-16(15)20-24-26-27-25-20/h1-11H,12H2,(H,23,31)(H,29,30)(H,24,25,26,27)

InChIKey

KLCPKPIDOPBIQW-UHFFFAOYSA-N

Compound name

2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-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]+	413.13568	194.7
[M+Na]+	435.11762	204.6
[M-H]-	411.12112	199.5
[M+NH4]+	430.16222	198.8
[M+K]+	451.09156	195.4
[M+H-H2O]+	395.12566	183.2
[M+HCOO]-	457.12660	208.5
[M+CH3COO]-	471.14225	202.4
[M+Na-2H]-	433.10307	195.0
[M]+	412.12785	194.8
[M]-	412.12895	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.13568

194.7

[M+Na]+

435.11762

204.6

[M-H]-

411.12112

199.5

[M+NH4]+

430.16222

198.8

[M+K]+

451.09156

195.4

[M+H-H2O]+

395.12566

183.2

[M+HCOO]-

457.12660

208.5

[M+CH3COO]-

471.14225

202.4

[M+Na-2H]-

433.10307

195.0

[M]+

412.12785

194.8

[M]-

412.12895

194.8

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

O-desethyl candesartan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe