PubChemLite - Candesartan cilexetil (C33H34N6O6)

Structural Information

Molecular Formula

SMILES

CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OC(C)OC(=O)OC6CCCCC6

InChI

InChI=1S/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38)

InChIKey

GHOSNRCGJFBJIB-UHFFFAOYSA-N

Compound name

1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-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]+	611.26125	236.0
[M+Na]+	633.24319	237.5
[M-H]-	609.24669	244.0
[M+NH4]+	628.28779	231.7
[M+K]+	649.21713	232.4
[M+H-H2O]+	593.25123	221.4
[M+HCOO]-	655.25217	244.1
[M+CH3COO]-	669.26782	238.8
[M+Na-2H]-	631.22864	230.3
[M]+	610.25342	238.1
[M]-	610.25452	238.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.26125

236.0

[M+Na]+

633.24319

237.5

[M-H]-

609.24669

244.0

[M+NH4]+

628.28779

231.7

[M+K]+

649.21713

232.4

[M+H-H2O]+

593.25123

221.4

[M+HCOO]-

655.25217

244.1

[M+CH3COO]-

669.26782

238.8

[M+Na-2H]-

631.22864

230.3

[M]+

610.25342

238.1

[M]-

610.25452

238.1

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

Candesartan cilexetil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe