CID 71992

Alacepril

Structural Information

Molecular Formula
C20H26N2O5S
SMILES
C[C@H](CSC(=O)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C20H26N2O5S/c1-13(12-28-14(2)23)19(25)22-10-6-9-17(22)18(24)21-16(20(26)27)11-15-7-4-3-5-8-15/h3-5,7-8,13,16-17H,6,9-12H2,1-2H3,(H,21,24)(H,26,27)/t13-,16+,17+/m1/s1
InChIKey
FHHHOYXPRDYHEZ-COXVUDFISA-N
Compound name
(2S)-2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

94
References

10854
Patents

406.15625 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.16353 194.3
[M+Na]+ 429.14547 198.2
[M+NH4]+ 424.19007 197.2
[M+K]+ 445.11941 196.6
[M-H]- 405.14897 192.9
[M+Na-2H]- 427.13092 194.5
[M]+ 406.15570 194.1
[M]- 406.15680 194.1
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