PubChemLite - S-(1,2,2-trichlorovinyl)glutathione (C12H16Cl3N3O6S)

Structural Information

Molecular Formula

SMILES

C(CC(=O)N[C@@H](CSC(=C(Cl)Cl)Cl)C(=O)NCC(=O)O)[C@@H](C(=O)O)N

InChI

InChI=1S/C12H16Cl3N3O6S/c13-9(14)10(15)25-4-6(11(22)17-3-8(20)21)18-7(19)2-1-5(16)12(23)24/h5-6H,1-4,16H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)/t5-,6-/m0/s1

InChIKey

ZGVLZGGEFXEFQB-WDSKDSINSA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(1,2,2-trichloroethenylsulfanyl)propan-2-yl]amino]-5-oxopentanoic 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]+	435.98982	181.9
[M+Na]+	457.97176	182.6
[M-H]-	433.97526	177.9
[M+NH4]+	453.01636	190.3
[M+K]+	473.94570	178.6
[M+H-H2O]+	417.97980	180.2
[M+HCOO]-	479.98074	179.2
[M+CH3COO]-	493.99639	224.4
[M+Na-2H]-	455.95721	174.2
[M]+	434.98199	183.9
[M]-	434.98309	183.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.98982

181.9

[M+Na]+

457.97176

182.6

[M-H]-

433.97526

177.9

[M+NH4]+

453.01636

190.3

[M+K]+

473.94570

178.6

[M+H-H2O]+

417.97980

180.2

[M+HCOO]-

479.98074

179.2

[M+CH3COO]-

493.99639

224.4

[M+Na-2H]-

455.95721

174.2

[M]+

434.98199

183.9

[M]-

434.98309

183.9

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

S-(1,2,2-trichlorovinyl)glutathione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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