PubChemLite - Alacepril (C20H26N2O5S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	407.16353	198.2
[M+Na]+	429.14547	198.5
[M-H]-	405.14897	200.8
[M+NH4]+	424.19007	207.8
[M+K]+	445.11941	196.2
[M+H-H2O]+	389.15351	190.5
[M+HCOO]-	451.15445	207.3
[M+CH3COO]-	465.17010	221.0
[M+Na-2H]-	427.13092	190.2
[M]+	406.15570	198.7
[M]-	406.15680	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.16353

198.2

[M+Na]+

429.14547

198.5

[M-H]-

405.14897

200.8

[M+NH4]+

424.19007

207.8

[M+K]+

445.11941

196.2

[M+H-H2O]+

389.15351

190.5

[M+HCOO]-

451.15445

207.3

[M+CH3COO]-

465.17010

221.0

[M+Na-2H]-

427.13092

190.2

[M]+

406.15570

198.7

[M]-

406.15680

198.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Alacepril

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe