PubChemLite - Candesartan o-glucuronide (C30H28N6O9)

Structural Information

Molecular Formula

SMILES

CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OC6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O

InChI

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

InChIKey

IQMPSFXZXNRDMY-GPKAUORGSA-N

Compound name

(2S,3S,4S,5R)-6-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxy-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]+	617.19908	233.4
[M+Na]+	639.18102	237.0
[M-H]-	615.18452	239.6
[M+NH4]+	634.22562	226.0
[M+K]+	655.15496	233.6
[M+H-H2O]+	599.18906	221.9
[M+HCOO]-	661.19000	237.3
[M+CH3COO]-	675.20565	236.1
[M+Na-2H]-	637.16647	218.2
[M]+	616.19125	235.6
[M]-	616.19235	235.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.19908

233.4

[M+Na]+

639.18102

237.0

[M-H]-

615.18452

239.6

[M+NH4]+

634.22562

226.0

[M+K]+

655.15496

233.6

[M+H-H2O]+

599.18906

221.9

[M+HCOO]-

661.19000

237.3

[M+CH3COO]-

675.20565

236.1

[M+Na-2H]-

637.16647

218.2

[M]+

616.19125

235.6

[M]-

616.19235

235.6

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

Candesartan o-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe