PubChemLite - Enalapril (C20H28N2O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O

InChI

InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1

InChIKey

GBXSMTUPTTWBMN-XIRDDKMYSA-N

Compound name

(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic 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]+	377.20711	191.7
[M+Na]+	399.18905	192.0
[M-H]-	375.19255	194.2
[M+NH4]+	394.23365	201.9
[M+K]+	415.16299	190.5
[M+H-H2O]+	359.19709	183.1
[M+HCOO]-	421.19803	206.8
[M+CH3COO]-	435.21368	217.9
[M+Na-2H]-	397.17450	186.2
[M]+	376.19928	190.9
[M]-	376.20038	190.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.20711

191.7

[M+Na]+

399.18905

192.0

[M-H]-

375.19255

194.2

[M+NH4]+

394.23365

201.9

[M+K]+

415.16299

190.5

[M+H-H2O]+

359.19709

183.1

[M+HCOO]-

421.19803

206.8

[M+CH3COO]-

435.21368

217.9

[M+Na-2H]-

397.17450

186.2

[M]+

376.19928

190.9

[M]-

376.20038

190.9

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

Enalapril

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe