PubChemLite - S-(2-chloroacetyl)glutathione (C12H18ClN3O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C12H18ClN3O7S/c13-3-10(20)24-5-7(11(21)15-4-9(18)19)16-8(17)2-1-6(14)12(22)23/h6-7H,1-5,14H2,(H,15,21)(H,16,17)(H,18,19)(H,22,23)/t6-,7-/m0/s1

InChIKey

QJDRMMRBPVHMAD-BQBZGAKWSA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2-chloroacetyl)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]+	384.06268	181.1
[M+Na]+	406.04462	181.3
[M-H]-	382.04812	177.1
[M+NH4]+	401.08922	190.2
[M+K]+	422.01856	179.2
[M+H-H2O]+	366.05266	175.3
[M+HCOO]-	428.05360	188.1
[M+CH3COO]-	442.06925	217.6
[M+Na-2H]-	404.03007	174.7
[M]+	383.05485	183.2
[M]-	383.05595	183.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.06268

181.1

[M+Na]+

406.04462

181.3

[M-H]-

382.04812

177.1

[M+NH4]+

401.08922

190.2

[M+K]+

422.01856

179.2

[M+H-H2O]+

366.05266

175.3

[M+HCOO]-

428.05360

188.1

[M+CH3COO]-

442.06925

217.6

[M+Na-2H]-

404.03007

174.7

[M]+

383.05485

183.2

[M]-

383.05595

183.2

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

S-(2-chloroacetyl)glutathione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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