Irbesartan metabolite 6 (C25H26N6O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H26N6O2/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/h2-3,6-7,9-12H,4-5,8,13-16H2,1H3,(H,27,28,29,30)

InChIKey

MIGTZGLTQNODIS-UHFFFAOYSA-N

Compound name

2-(3-oxobutyl)-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]+	443.219006	204.4
[M+Na]+	465.200948	210.7
[M-H]-	441.204454	211.7
[M+NH4]+	460.245553	211.4
[M+K]+	481.174888	203.7
[M+H-H2O]+	425.208990	191.6
[M+HCOO]-	487.209931	217.3
[M+CH3COO]-	501.225581	211.2
[M+Na-2H]-	463.186396	198.3
[M]+	442.21118142	202.5
[M]-	442.21227858	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.219006

204.4

[M+Na]+

465.200948

210.7

[M-H]-

441.204454

211.7

[M+NH4]+

460.245553

211.4

[M+K]+

481.174888

203.7

[M+H-H2O]+

425.208990

191.6

[M+HCOO]-

487.209931

217.3

[M+CH3COO]-

501.225581

211.2

[M+Na-2H]-

463.186396

198.3

[M]+

442.21118142

202.5

[M]-

442.21227858

202.5

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

Irbesartan metabolite 6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe