PubChemLite - Irbesartan metabolite 5 (C25H28N6O2)

Structural Information

Molecular Formula

SMILES

CCCCC1=NC2(CCC(C2)O)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

InChI

InChI=1S/C25H28N6O2/c1-2-3-8-22-26-25(14-13-19(32)15-25)24(33)31(22)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)23-27-29-30-28-23/h4-7,9-12,19,32H,2-3,8,13-16H2,1H3,(H,27,28,29,30)

InChIKey

SGLAKMDXJPVHBY-UHFFFAOYSA-N

Compound name

2-butyl-8-hydroxy-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]+	445.23468	205.4
[M+Na]+	467.21662	212.4
[M-H]-	443.22012	211.8
[M+NH4]+	462.26122	212.2
[M+K]+	483.19056	204.5
[M+H-H2O]+	427.22466	193.1
[M+HCOO]-	489.22560	217.8
[M+CH3COO]-	503.24125	212.1
[M+Na-2H]-	465.20207	199.3
[M]+	444.22685	203.6
[M]-	444.22795	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.23468

205.4

[M+Na]+

467.21662

212.4

[M-H]-

443.22012

211.8

[M+NH4]+

462.26122

212.2

[M+K]+

483.19056

204.5

[M+H-H2O]+

427.22466

193.1

[M+HCOO]-

489.22560

217.8

[M+CH3COO]-

503.24125

212.1

[M+Na-2H]-

465.20207

199.3

[M]+

444.22685

203.6

[M]-

444.22795

203.6

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

Irbesartan metabolite 5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe