PubChemLite - Enalapril diketopiperazine (C20H26N2O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@H](CCC1=CC=CC=C1)N2[C@H](C(=O)N3CCC[C@H]3C2=O)C

InChI

InChI=1S/C20H26N2O4/c1-3-26-20(25)17(12-11-15-8-5-4-6-9-15)22-14(2)18(23)21-13-7-10-16(21)19(22)24/h4-6,8-9,14,16-17H,3,7,10-13H2,1-2H3/t14-,16-,17-/m0/s1

InChIKey

BMZHNHHJUGMMLV-XIRDDKMYSA-N

Compound name

ethyl (2S)-2-[(3S,8aS)-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]-4-phenylbutanoate

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]+	359.19655	187.0
[M+Na]+	381.17849	191.5
[M-H]-	357.18199	190.7
[M+NH4]+	376.22309	199.4
[M+K]+	397.15243	187.9
[M+H-H2O]+	341.18653	178.0
[M+HCOO]-	403.18747	200.6
[M+CH3COO]-	417.20312	215.9
[M+Na-2H]-	379.16394	183.4
[M]+	358.18872	186.8
[M]-	358.18982	186.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.19655

187.0

[M+Na]+

381.17849

191.5

[M-H]-

357.18199

190.7

[M+NH4]+

376.22309

199.4

[M+K]+

397.15243

187.9

[M+H-H2O]+

341.18653

178.0

[M+HCOO]-

403.18747

200.6

[M+CH3COO]-

417.20312

215.9

[M+Na-2H]-

379.16394

183.4

[M]+

358.18872

186.8

[M]-

358.18982

186.8

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

Enalapril diketopiperazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe