PubChemLite - Trandolapril diketopiperazine (C24H32N2O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@H](CCC1=CC=CC=C1)N2[C@H](C(=O)N3[C@H]4CCCC[C@@H]4C[C@H]3C2=O)C

InChI

InChI=1S/C24H32N2O4/c1-3-30-24(29)20(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-19-12-8-7-11-18(19)15-21(26)23(25)28/h4-6,9-10,16,18-21H,3,7-8,11-15H2,1-2H3/t16-,18+,19-,20-,21-/m0/s1

InChIKey

AKUCMKAPHCGRFV-WTNASJBWSA-N

Compound name

ethyl (2S)-2-[(3S,5aS,9aR,10aS)-3-methyl-1,4-dioxo-5a,6,7,8,9,9a,10,10a-octahydro-3H-pyrazino[1,2-a]indol-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]+	413.24348	202.7
[M+Na]+	435.22542	205.3
[M-H]-	411.22892	206.2
[M+NH4]+	430.27002	213.5
[M+K]+	451.19936	200.6
[M+H-H2O]+	395.23346	193.0
[M+HCOO]-	457.23440	211.4
[M+CH3COO]-	471.25005	227.8
[M+Na-2H]-	433.21087	197.0
[M]+	412.23565	199.8
[M]-	412.23675	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.24348

202.7

[M+Na]+

435.22542

205.3

[M-H]-

411.22892

206.2

[M+NH4]+

430.27002

213.5

[M+K]+

451.19936

200.6

[M+H-H2O]+

395.23346

193.0

[M+HCOO]-

457.23440

211.4

[M+CH3COO]-

471.25005

227.8

[M+Na-2H]-

433.21087

197.0

[M]+

412.23565

199.8

[M]-

412.23675

199.8

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

Trandolapril diketopiperazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe