CID 5362124

Benazepril

Structural Information

Molecular Formula
C24H28N2O5
SMILES
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CCC3=CC=CC=C3N(C2=O)CC(=O)O
InChI
InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1
InChIKey
XPCFTKFZXHTYIP-PMACEKPBSA-N
Compound name
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

869
References

41135
Patents

424.19983 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.20711 199.8
[M+Na]+ 447.18905 201.0
[M-H]- 423.19255 204.5
[M+NH4]+ 442.23365 207.1
[M+K]+ 463.16299 202.9
[M+H-H2O]+ 407.19709 191.1
[M+HCOO]- 469.19803 214.1
[M+CH3COO]- 483.21368 228.1
[M+Na-2H]- 445.17450 198.7
[M]+ 424.19928 197.4
[M]- 424.20038 197.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe