CID 59762644

Trandolapril diketopiperazine

Structural Information

Molecular Formula
C24H32N2O4
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

compound 2d structure
2
Annotation Hits

0
References

6
Patents

412.2362 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.24348 201.9
[M+Na]+ 435.22542 210.8
[M+NH4]+ 430.27002 207.7
[M+K]+ 451.19936 206.5
[M-H]- 411.22892 203.3
[M+Na-2H]- 433.21087 201.8
[M]+ 412.23565 203.1
[M]- 412.23675 203.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe