PubChemLite - Pratosartan (C25H26N6O)

Structural Information

Molecular Formula

SMILES

CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)CCCC2

InChI

InChI=1S/C25H26N6O/c1-2-7-23-26-21-10-5-6-11-22(32)24(21)31(23)16-17-12-14-18(15-13-17)19-8-3-4-9-20(19)25-27-29-30-28-25/h3-4,8-9,12-15H,2,5-7,10-11,16H2,1H3,(H,27,28,29,30)

InChIKey

KCTFTBCZZUBAKN-UHFFFAOYSA-N

Compound name

2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydrocyclohepta[d]imidazol-4-one

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]+	427.22408	207.6
[M+Na]+	449.20602	215.9
[M-H]-	425.20952	214.6
[M+NH4]+	444.25062	212.6
[M+K]+	465.17996	210.0
[M+H-H2O]+	409.21406	192.9
[M+HCOO]-	471.21500	221.0
[M+CH3COO]-	485.23065	214.4
[M+Na-2H]-	447.19147	205.0
[M]+	426.21625	205.0
[M]-	426.21735	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.22408

207.6

[M+Na]+

449.20602

215.9

[M-H]-

425.20952

214.6

[M+NH4]+

444.25062

212.6

[M+K]+

465.17996

210.0

[M+H-H2O]+

409.21406

192.9

[M+HCOO]-

471.21500

221.0

[M+CH3COO]-

485.23065

214.4

[M+Na-2H]-

447.19147

205.0

[M]+

426.21625

205.0

[M]-

426.21735

205.0

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

Pratosartan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe