Irbesartan metabolite 3 (C25H26N6O3)

Structural Information

Molecular Formula

SMILES

C1CCC2(C1)C(=O)N(C(=N2)CCCC(=O)O)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

InChI

InChI=1S/C25H26N6O3/c32-22(33)9-5-8-21-26-25(14-3-4-15-25)24(34)31(21)16-17-10-12-18(13-11-17)19-6-1-2-7-20(19)23-27-29-30-28-23/h1-2,6-7,10-13H,3-5,8-9,14-16H2,(H,32,33)(H,27,28,29,30)

InChIKey

SQPSUXCOWHFKKF-UHFFFAOYSA-N

Compound name

4-[4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-2-yl]butanoic 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]+	459.213906	205.8
[M+Na]+	481.195848	211.3
[M-H]-	457.199354	212.0
[M+NH4]+	476.240453	211.4
[M+K]+	497.169788	204.5
[M+H-H2O]+	441.203890	193.5
[M+HCOO]-	503.204831	217.5
[M+CH3COO]-	517.220481	211.9
[M+Na-2H]-	479.181296	199.8
[M]+	458.20608142	203.6
[M]-	458.20717858	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.213906

205.8

[M+Na]+

481.195848

211.3

[M-H]-

457.199354

212.0

[M+NH4]+

476.240453

211.4

[M+K]+

497.169788

204.5

[M+H-H2O]+

441.203890

193.5

[M+HCOO]-

503.204831

217.5

[M+CH3COO]-

517.220481

211.9

[M+Na-2H]-

479.181296

199.8

[M]+

458.20608142

203.6

[M]-

458.20717858

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 3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe