PubChemLite - 2-(s-glutathionyl)acetyl chloride (C12H18ClN3O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

QUWRSBQWJGCKIV-BQBZGAKWSA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2-chloro-2-oxoethyl)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	180.8
[M+Na]+	406.04462	180.9
[M-H]-	382.04812	176.7
[M+NH4]+	401.08922	189.8
[M+K]+	422.01856	178.8
[M+H-H2O]+	366.05266	175.0
[M+HCOO]-	428.05360	187.8
[M+CH3COO]-	442.06925	218.3
[M+Na-2H]-	404.03007	174.4
[M]+	383.05485	182.9
[M]-	383.05595	182.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.06268

180.8

[M+Na]+

406.04462

180.9

[M-H]-

382.04812

176.7

[M+NH4]+

401.08922

189.8

[M+K]+

422.01856

178.8

[M+H-H2O]+

366.05266

175.0

[M+HCOO]-

428.05360

187.8

[M+CH3COO]-

442.06925

218.3

[M+Na-2H]-

404.03007

174.4

[M]+

383.05485

182.9

[M]-

383.05595

182.9

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

2-(s-glutathionyl)acetyl chloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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