Metabolite captopril-cysteine disulfide

Name

captopril-cysteine disulfide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

1036F0RZ9O

CAS number

Not Available

Weight

Average: 336.428
Monoisotopic: 336.08136314

Chemical Formula

C₁₂H₂₀N₂O₅S₂

InChI Key

NEEBNBLVYKFVTK-VGMNWLOBSA-N

InChI

InChI=1S/C12H20N2O5S2/c1-7(5-20-21-6-8(13)11(16)17)10(15)14-4-2-3-9(14)12(18)19/h7-9H,2-6,13H2,1H3,(H,16,17)(H,18,19)/t7-,8+,9+/m1/s1

IUPAC Name

(2S)-1-[(2S)-3-{[(2R)-2-amino-2-carboxyethyl]disulfanyl}-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

SMILES

C[C@H](CSSC[C@H](N)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-9420000000-1e9f91d2d1efa46fc197
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kr-1129000000-b97c213cd503c198691b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-1569000000-c36fb5467e776ebddcb1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01bi-3921000000-54bcd788b8980401248b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03k9-3900000000-273c4044075d3b540c4e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-3900000000-dc15b002407ac15ee1c1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-9410000000-50bf760df7a8d27b3a19

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	183.9778498	predicted	DarkChem Lite v0.1.0
[M-H]-	182.8437498	predicted	DarkChem Lite v0.1.0
[M-H]-	168.65118	predicted	DeepCCS 1.0 (2019)
[M+H]+	183.7862498	predicted	DarkChem Lite v0.1.0
[M+H]+	181.2413498	predicted	DarkChem Lite v0.1.0
[M+H]+	171.00919	predicted	DeepCCS 1.0 (2019)
[M+Na]+	182.7932498	predicted	DarkChem Lite v0.1.0
[M+Na]+	181.0538498	predicted	DarkChem Lite v0.1.0
[M+Na]+	177.10677	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties