CID 10131091

Captopril ethyl ester

Structural Information

Molecular Formula

C₁₁H₁₉NO₃S

SMILES

CCOC(=O)[C@@H]1CCCN1C(=O)[C@H](C)CS

InChI

InChI=1S/C11H19NO3S/c1-3-15-11(14)9-5-4-6-12(9)10(13)8(2)7-16/h8-9,16H,3-7H2,1-2H3/t8-,9+/m1/s1

InChIKey

NWMWMMRSHRHWMV-BDAKNGLRSA-N

Compound name

ethyl (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 245.10857 Da
Monoisotopic Mass: 1.0
XlogP (predicted)

Profile

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]+	246.11585	158.3
[M+Na]+	268.09779	163.5
[M-H]-	244.10129	160.1
[M+NH4]+	263.14239	176.6
[M+K]+	284.07173	162.7
[M+H-H2O]+	228.10583	152.2
[M+HCOO]-	290.10677	171.5
[M+CH3COO]-	304.12242	191.2
[M+Na-2H]-	266.08324	154.0
[M]+	245.10802	161.0
[M]-	245.10912	161.0

Literature stripe

literature stripe

Patent stripe

patents stripe