PubChemLite - Perindopril diketopiperazine (C19H30N2O4)

Structural Information

Molecular Formula

SMILES

CCC[C@@H](C(=O)OCC)N1[C@H](C(=O)N2[C@H]3CCCC[C@H]3C[C@H]2C1=O)C

InChI

InChI=1S/C19H30N2O4/c1-4-8-15(19(24)25-5-2)20-12(3)17(22)21-14-10-7-6-9-13(14)11-16(21)18(20)23/h12-16H,4-11H2,1-3H3/t12-,13-,14-,15-,16-/m0/s1

InChIKey

BSZZSBSELAVBAG-QXKUPLGCSA-N

Compound name

ethyl (2S)-2-[(3S,5aS,9aS,10aS)-3-methyl-1,4-dioxo-5a,6,7,8,9,9a,10,10a-octahydro-3H-pyrazino[1,2-a]indol-2-yl]pentanoate

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]+	351.22783	186.8
[M+Na]+	373.20977	190.6
[M-H]-	349.21327	187.5
[M+NH4]+	368.25437	200.9
[M+K]+	389.18371	187.4
[M+H-H2O]+	333.21781	179.3
[M+HCOO]-	395.21875	195.9
[M+CH3COO]-	409.23440	217.0
[M+Na-2H]-	371.19522	181.7
[M]+	350.22000	185.0
[M]-	350.22110	185.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.22783

186.8

[M+Na]+

373.20977

190.6

[M-H]-

349.21327

187.5

[M+NH4]+

368.25437

200.9

[M+K]+

389.18371

187.4

[M+H-H2O]+

333.21781

179.3

[M+HCOO]-

395.21875

195.9

[M+CH3COO]-

409.23440

217.0

[M+Na-2H]-

371.19522

181.7

[M]+

350.22000

185.0

[M]-

350.22110

185.0

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

Perindopril diketopiperazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe