Candesartan n2-glucuronide (C30H28N6O9)

Structural Information

Molecular Formula

SMILES

CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NN=NN5C6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C(=O)O

InChI

InChI=1S/C30H28N6O9/c1-2-44-30-31-20-9-5-8-19(28(40)41)21(20)35(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-33-34-36(26)27-24(39)22(37)23(38)25(45-27)29(42)43/h3-13,22-25,27,37-39H,2,14H2,1H3,(H,40,41)(H,42,43)/t22-,23-,24+,25-,27?/m0/s1

InChIKey

RGWIRVSYWBHDIC-XOEMIVIESA-N

Compound name

3-[[4-[2-[1-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-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]+	617.199076	235.5
[M+Na]+	639.181018	239.8
[M-H]-	615.184524	242.1
[M+NH4]+	634.225623	228.2
[M+K]+	655.154958	236.4
[M+H-H2O]+	599.189060	224.2
[M+HCOO]-	661.190001	239.3
[M+CH3COO]-	675.205651	238.3
[M+Na-2H]-	637.166466	219.6
[M]+	616.19125142	238.2
[M]-	616.19234858	238.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.199076

235.5

[M+Na]+

639.181018

239.8

[M-H]-

615.184524

242.1

[M+NH4]+

634.225623

228.2

[M+K]+

655.154958

236.4

[M+H-H2O]+

599.189060

224.2

[M+HCOO]-

661.190001

239.3

[M+CH3COO]-

675.205651

238.3

[M+Na-2H]-

637.166466

219.6

[M]+

616.19125142

238.2

[M]-

616.19234858

238.2

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

Candesartan n2-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe