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	227.6
[M+Na]+	575.17802	240.6
[M+NH4]+	570.22262	229.0
[M+K]+	591.15196	239.3
[M-H]-	551.18152	229.2
[M+Na-2H]-	573.16347	233.8
[M]+	552.18825	229.8
[M]-	552.18935	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.19608

227.6

[M+Na]+

575.17802

240.6

[M+NH4]+

570.22262

229.0

[M+K]+

591.15196

239.3

[M-H]-

551.18152

229.2

[M+Na-2H]-

573.16347

233.8

[M]+

552.18825

229.8

[M]-

552.18935

229.8

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