PubChemLite - Irbesartan (C25H28N6O)

Structural Information

Molecular Formula

SMILES

CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

InChI

InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)

InChIKey

YOSHYTLCDANDAN-UHFFFAOYSA-N

Compound name

2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one

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]+	429.23973	202.6
[M+Na]+	451.22167	209.4
[M-H]-	427.22517	209.6
[M+NH4]+	446.26627	210.4
[M+K]+	467.19561	201.5
[M+H-H2O]+	411.22971	189.3
[M+HCOO]-	473.23065	216.2
[M+CH3COO]-	487.24630	209.6
[M+Na-2H]-	449.20712	197.1
[M]+	428.23190	200.6
[M]-	428.23300	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.23973

202.6

[M+Na]+

451.22167

209.4

[M-H]-

427.22517

209.6

[M+NH4]+

446.26627

210.4

[M+K]+

467.19561

201.5

[M+H-H2O]+

411.22971

189.3

[M+HCOO]-

473.23065

216.2

[M+CH3COO]-

487.24630

209.6

[M+Na-2H]-

449.20712

197.1

[M]+

428.23190

200.6

[M]-

428.23300

200.6

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

Irbesartan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe