CID 71320

Libenzapril

Structural Information

Molecular Formula
C18H25N3O5
SMILES
C1CC2=CC=CC=C2N(C(=O)[C@H]1N[C@@H](CCCCN)C(=O)O)CC(=O)O
InChI
InChI=1S/C18H25N3O5/c19-10-4-3-6-14(18(25)26)20-13-9-8-12-5-1-2-7-15(12)21(17(13)24)11-16(22)23/h1-2,5,7,13-14,20H,3-4,6,8-11,19H2,(H,22,23)(H,25,26)/t13-,14-/m0/s1
InChIKey
AXTCRUUITQKBAV-KBPBESRZSA-N
Compound name
(2S)-6-amino-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

1894
Patents

363.1794 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.18668 181.3
[M+Na]+ 386.16862 185.3
[M+NH4]+ 381.21322 183.7
[M+K]+ 402.14256 184.3
[M-H]- 362.17212 179.6
[M+Na-2H]- 384.15407 180.7
[M]+ 363.17885 180.6
[M]- 363.17995 180.6
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