PubChemLite - S-(1,2-dichlorovinyl)glutathione (C12H17Cl2N3O6S)

Structural Information

Molecular Formula

SMILES

C(CC(=O)N[C@@H](CS/C(=C\Cl)/Cl)C(=O)NCC(=O)O)[C@@H](C(=O)O)N

InChI

InChI=1S/C12H17Cl2N3O6S/c13-3-8(14)24-5-7(11(21)16-4-10(19)20)17-9(18)2-1-6(15)12(22)23/h3,6-7H,1-2,4-5,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/b8-3-/t6-,7-/m0/s1

InChIKey

IXARYIJEQUJTIZ-KWRIXSAHSA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(E)-1,2-dichloroethenyl]sulfanyl-1-oxopropan-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]+	402.02878	186.1
[M+Na]+	424.01072	186.7
[M+NH4]+	419.05532	186.8
[M+K]+	439.98466	185.6
[M-H]-	400.01422	179.9
[M+Na-2H]-	421.99617	181.5
[M]+	401.02095	184.1
[M]-	401.02205	184.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.02878

186.1

[M+Na]+

424.01072

186.7

[M+NH4]+

419.05532

186.8

[M+K]+

439.98466

185.6

[M-H]-

400.01422

179.9

[M+Na-2H]-

421.99617

181.5

[M]+

401.02095

184.1

[M]-

401.02205

184.1

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

S-(1,2-dichlorovinyl)glutathione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe