CID 22824505

Benazepril ethyl ester

Structural Information

Molecular Formula
C26H32N2O5
SMILES
CCOC(=O)CN1C2=CC=CC=C2CC[C@@H](C1=O)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC
InChI
InChI=1S/C26H32N2O5/c1-3-32-24(29)18-28-23-13-9-8-12-20(23)15-17-21(25(28)30)27-22(26(31)33-4-2)16-14-19-10-6-5-7-11-19/h5-13,21-22,27H,3-4,14-18H2,1-2H3/t21-,22-/m0/s1
InChIKey
NKPNCAYTOLXSEG-VXKWHMMOSA-N
Compound name
ethyl (2S)-2-[[(3S)-1-(2-ethoxy-2-oxoethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

452.2311 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.23838 208.6
[M+Na]+ 475.22032 216.2
[M+NH4]+ 470.26492 212.2
[M+K]+ 491.19426 211.6
[M-H]- 451.22382 210.2
[M+Na-2H]- 473.20577 211.5
[M]+ 452.23055 209.8
[M]- 452.23165 209.8
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