PubChemLite - Allisartan isoproxil (C27H29ClN6O5)

Structural Information

Molecular Formula

SMILES

CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)OCOC(=O)OC(C)C)Cl

InChI

InChI=1S/C27H29ClN6O5/c1-4-5-10-22-29-24(28)23(26(35)37-16-38-27(36)39-17(2)3)34(22)15-18-11-13-19(14-12-18)20-8-6-7-9-21(20)25-30-32-33-31-25/h6-9,11-14,17H,4-5,10,15-16H2,1-3H3,(H,30,31,32,33)

InChIKey

XMHJQQAKXRUCHI-UHFFFAOYSA-N

Compound name

propan-2-yloxycarbonyloxymethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-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]+	553.19608	224.8
[M+Na]+	575.17802	231.3
[M-H]-	551.18152	230.3
[M+NH4]+	570.22262	224.5
[M+K]+	591.15196	225.1
[M+H-H2O]+	535.18606	211.6
[M+HCOO]-	597.18700	234.1
[M+CH3COO]-	611.20265	243.7
[M+Na-2H]-	573.16347	219.3
[M]+	552.18825	234.2
[M]-	552.18935	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.19608

224.8

[M+Na]+

575.17802

231.3

[M-H]-

551.18152

230.3

[M+NH4]+

570.22262

224.5

[M+K]+

591.15196

225.1

[M+H-H2O]+

535.18606

211.6

[M+HCOO]-

597.18700

234.1

[M+CH3COO]-

611.20265

243.7

[M+Na-2H]-

573.16347

219.3

[M]+

552.18825

234.2

[M]-

552.18935

234.2

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

Allisartan isoproxil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe