Irbesartan metabolite m8 (C31H37N6O7)

Structural Information

Molecular Formula

SMILES

CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NN[N+](=N5)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O

InChI

InChI=1S/C31H36N6O7/c1-2-3-10-22-32-31(15-6-7-16-31)30(43)36(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)27-33-35-37(34-27)28-25(40)23(38)24(39)26(44-28)29(41)42/h4-5,8-9,11-14,23-26,28,38-40H,2-3,6-7,10,15-17H2,1H3,(H,41,42)/p+1/t23-,24-,25+,26-,28+/m0/s1

InChIKey

FVBDVTHTYLLSQE-NLMMERCGSA-O

Compound name

(2S,3S,4S,5R,6R)-6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]-2H-tetrazol-3-ium-3-yl]-3,4,5-trihydroxyoxane-2-carboxylic 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]+	606.279676	238.9
[M+Na]+	628.261618	240.5
[M-H]-	604.265124	246.0
[M+NH4]+	623.306223	235.1
[M+K]+	644.235558	230.3
[M+H-H2O]+	588.269660	230.8
[M+HCOO]-	650.270601	240.2
[M+CH3COO]-	664.286251	243.1
[M+Na-2H]-	626.247066	230.2
[M]+	605.27185142	233.9
[M]-	605.27294858	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

606.279676

238.9

[M+Na]+

628.261618

240.5

[M-H]-

604.265124

246.0

[M+NH4]+

623.306223

235.1

[M+K]+

644.235558

230.3

[M+H-H2O]+

588.269660

230.8

[M+HCOO]-

650.270601

240.2

[M+CH3COO]-

664.286251

243.1

[M+Na-2H]-

626.247066

230.2

[M]+

605.27185142

233.9

[M]-

605.27294858

233.9

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

Irbesartan metabolite m8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe