PubChemLite - O-desethyl azilsartan (C23H16N4O5)

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=NOC(=O)N5

InChI

InChI=1S/C23H16N4O5/c28-21(29)17-6-3-7-18-19(17)27(22(30)24-18)12-13-8-10-14(11-9-13)15-4-1-2-5-16(15)20-25-23(31)32-26-20/h1-11H,12H2,(H,24,30)(H,28,29)(H,25,26,31)

InChIKey

LLINNBQUGIKCPM-UHFFFAOYSA-N

Compound name

2-oxo-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-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]+	429.11934	197.5
[M+Na]+	451.10128	207.9
[M-H]-	427.10478	205.7
[M+NH4]+	446.14588	202.5
[M+K]+	467.07522	201.1
[M+H-H2O]+	411.10932	187.4
[M+HCOO]-	473.11026	213.3
[M+CH3COO]-	487.12591	206.4
[M+Na-2H]-	449.08673	197.0
[M]+	428.11151	200.1
[M]-	428.11261	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.11934

197.5

[M+Na]+

451.10128

207.9

[M-H]-

427.10478

205.7

[M+NH4]+

446.14588

202.5

[M+K]+

467.07522

201.1

[M+H-H2O]+

411.10932

187.4

[M+HCOO]-

473.11026

213.3

[M+CH3COO]-

487.12591

206.4

[M+Na-2H]-

449.08673

197.0

[M]+

428.11151

200.1

[M]-

428.11261

200.1

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

O-desethyl azilsartan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe