Irbesartan metabolite 4 (C25H28N6O2)

Structural Information

Molecular Formula

SMILES

CC(CCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)O

InChI

InChI=1S/C25H28N6O2/c1-17(32)8-13-22-26-25(14-4-5-15-25)24(33)31(22)16-18-9-11-19(12-10-18)20-6-2-3-7-21(20)23-27-29-30-28-23/h2-3,6-7,9-12,17,32H,4-5,8,13-16H2,1H3,(H,27,28,29,30)

InChIKey

YASLDPAAWWZGIP-UHFFFAOYSA-N

Compound name

2-(3-hydroxybutyl)-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]+	445.234676	204.1
[M+Na]+	467.216618	209.8
[M-H]-	443.220124	210.3
[M+NH4]+	462.261223	210.5
[M+K]+	483.190558	202.6
[M+H-H2O]+	427.224660	191.7
[M+HCOO]-	489.225601	215.5
[M+CH3COO]-	503.241251	210.4
[M+Na-2H]-	465.202066	197.9
[M]+	444.22685142	201.3
[M]-	444.22794858	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.234676

204.1

[M+Na]+

467.216618

209.8

[M-H]-

443.220124

210.3

[M+NH4]+

462.261223

210.5

[M+K]+

483.190558

202.6

[M+H-H2O]+

427.224660

191.7

[M+HCOO]-

489.225601

215.5

[M+CH3COO]-

503.241251

210.4

[M+Na-2H]-

465.202066

197.9

[M]+

444.22685142

201.3

[M]-

444.22794858

201.3

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

Irbesartan metabolite 4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe