PubChemLite - Trityl candesartan cilexetil (C52H48N6O6)

Structural Information

Molecular Formula

SMILES

CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NN=NN5C(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8)C(=O)OC(C)OC(=O)OC9CCCCC9

InChI

InChI=1S/C52H48N6O6/c1-3-61-50-53-46-30-18-29-45(49(59)62-36(2)63-51(60)64-42-25-14-7-15-26-42)47(46)57(50)35-37-31-33-38(34-32-37)43-27-16-17-28-44(43)48-54-55-56-58(48)52(39-19-8-4-9-20-39,40-21-10-5-11-22-40)41-23-12-6-13-24-41/h4-6,8-13,16-24,27-34,36,42H,3,7,14-15,25-26,35H2,1-2H3

InChIKey

MOHQWFWIPOOTGV-UHFFFAOYSA-N

Compound name

1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

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]+	853.37078	271.6
[M+Na]+	875.35272	267.2
[M-H]-	851.35622	286.2
[M+NH4]+	870.39732	256.2
[M+K]+	891.32666	262.0
[M+H-H2O]+	835.36076	252.6
[M+HCOO]-	897.36170	274.4
[M+CH3COO]-	911.37735	269.4
[M+Na-2H]-	873.33817	265.4
[M]+	852.36295	270.3
[M]-	852.36405	270.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

853.37078

271.6

[M+Na]+

875.35272

267.2

[M-H]-

851.35622

286.2

[M+NH4]+

870.39732

256.2

[M+K]+

891.32666

262.0

[M+H-H2O]+

835.36076

252.6

[M+HCOO]-

897.36170

274.4

[M+CH3COO]-

911.37735

269.4

[M+Na-2H]-

873.33817

265.4

[M]+

852.36295

270.3

[M]-

852.36405

270.3

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

Trityl candesartan cilexetil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe