CID 9824131

Ilepatril

Structural Information

Molecular Formula
C22H28N2O5S
SMILES
CC(C)[C@@H](C(=O)N[C@H]1CC2=CC=CC=C2[C@H]3CCC[C@H](N3C1=O)C(=O)O)SC(=O)C
InChI
InChI=1S/C22H28N2O5S/c1-12(2)19(30-13(3)25)20(26)23-16-11-14-7-4-5-8-15(14)17-9-6-10-18(22(28)29)24(17)21(16)27/h4-5,7-8,12,16-19H,6,9-11H2,1-3H3,(H,23,26)(H,28,29)/t16-,17+,18-,19-/m0/s1
InChIKey
FXKFFTMLFPWYFH-RDGPPVDQSA-N
Compound name
(4S,7S,12bR)-7-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

32
References

1303
Patents

432.1719 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.17918 195.1
[M+Na]+ 455.16112 199.5
[M+NH4]+ 450.20572 198.8
[M+K]+ 471.13506 196.5
[M-H]- 431.16462 193.9
[M+Na-2H]- 453.14657 193.9
[M]+ 432.17135 195.3
[M]- 432.17245 195.3
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