PubChemLite - Valsartan (C24H29N5O3)

Structural Information

Molecular Formula

SMILES

CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)O

InChI

InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1

InChIKey

ACWBQPMHZXGDFX-QFIPXVFZSA-N

Compound name

(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid

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]+	436.23433	204.9
[M+Na]+	458.21627	207.2
[M-H]-	434.21977	208.0
[M+NH4]+	453.26087	208.6
[M+K]+	474.19021	202.7
[M+H-H2O]+	418.22431	193.1
[M+HCOO]-	480.22525	218.3
[M+CH3COO]-	494.24090	231.3
[M+Na-2H]-	456.20172	201.6
[M]+	435.22650	205.7
[M]-	435.22760	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.23433

204.9

[M+Na]+

458.21627

207.2

[M-H]-

434.21977

208.0

[M+NH4]+

453.26087

208.6

[M+K]+

474.19021

202.7

[M+H-H2O]+

418.22431

193.1

[M+HCOO]-

480.22525

218.3

[M+CH3COO]-

494.24090

231.3

[M+Na-2H]-

456.20172

201.6

[M]+

435.22650

205.7

[M]-

435.22760

205.7

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

Valsartan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe