Valsartan al (C25H29N5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H29N5O4/c1-4-5-10-22(32)30(25(16-31,17(2)3)24(33)34)15-18-11-13-19(14-12-18)20-8-6-7-9-21(20)23-26-28-29-27-23/h6-9,11-14,16-17H,4-5,10,15H2,1-3H3,(H,33,34)(H,26,27,28,29)/t25-/m1/s1

InChIKey

IAXIEGSIQWRKBD-RUZDIDTESA-N

Compound name

(2S)-2-formyl-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]+	464.229226	210.9
[M+Na]+	486.211168	213.3
[M-H]-	462.214674	214.1
[M+NH4]+	481.255773	213.4
[M+K]+	502.185108	208.9
[M+H-H2O]+	446.219210	199.4
[M+HCOO]-	508.220151	223.5
[M+CH3COO]-	522.235801	235.1
[M+Na-2H]-	484.196616	209.5
[M]+	463.22140142	212.6
[M]-	463.22249858	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.229226

210.9

[M+Na]+

486.211168

213.3

[M-H]-

462.214674

214.1

[M+NH4]+

481.255773

213.4

[M+K]+

502.185108

208.9

[M+H-H2O]+

446.219210

199.4

[M+HCOO]-

508.220151

223.5

[M+CH3COO]-

522.235801

235.1

[M+Na-2H]-

484.196616

209.5

[M]+

463.22140142

212.6

[M]-

463.22249858

212.6

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

Valsartan al

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe