Captopril disulfide (C18H28N2O6S2)

Structural Information

Molecular Formula

SMILES

C[C@H](CSSC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)C(=O)N2CCC[C@H]2C(=O)O

InChI

InChI=1S/C18H28N2O6S2/c1-11(15(21)19-7-3-5-13(19)17(23)24)9-27-28-10-12(2)16(22)20-8-4-6-14(20)18(25)26/h11-14H,3-10H2,1-2H3,(H,23,24)(H,25,26)/t11-,12-,13+,14+/m1/s1

InChIKey

ZWKRXBCJAUKDCI-MQYQWHSLSA-N

Compound name

(2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic 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]+	433.146176	201.4
[M+Na]+	455.128118	201.4
[M-H]-	431.131624	201.2
[M+NH4]+	450.172723	210.5
[M+K]+	471.102058	199.5
[M+H-H2O]+	415.136160	196.2
[M+HCOO]-	477.137101	200.4
[M+CH3COO]-	491.152751	219.2
[M+Na-2H]-	453.113566	189.2
[M]+	432.13835142	202.2
[M]-	432.13944858	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.146176

201.4

[M+Na]+

455.128118

201.4

[M-H]-

431.131624

201.2

[M+NH4]+

450.172723

210.5

[M+K]+

471.102058

199.5

[M+H-H2O]+

415.136160

196.2

[M+HCOO]-

477.137101

200.4

[M+CH3COO]-

491.152751

219.2

[M+Na-2H]-

453.113566

189.2

[M]+

432.13835142

202.2

[M]-

432.13944858

202.2

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

Captopril disulfide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe