S-acetylglutathione (C12H19N3O7S)

Structural Information

Molecular Formula

SMILES

CC(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

InChI

InChI=1S/C12H19N3O7S/c1-6(16)23-5-8(11(20)14-4-10(18)19)15-9(17)3-2-7(13)12(21)22/h7-8H,2-5,13H2,1H3,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1

InChIKey

FVRWSIPJNWXCEO-YUMQZZPRSA-N

Compound name

(2S)-5-[[(2R)-3-acetylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-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]+	350.101636	178.7
[M+Na]+	372.083578	178.1
[M-H]-	348.087084	174.1
[M+NH4]+	367.128183	194.2
[M+K]+	388.057518	177.8
[M+H-H2O]+	332.091620	170.9
[M+HCOO]-	394.092561	184.7
[M+CH3COO]-	408.108211	214.2
[M+Na-2H]-	370.069026	172.0
[M]+	349.09381142	178.4
[M]-	349.09490858	178.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

350.101636

178.7

[M+Na]+

372.083578

178.1

[M-H]-

348.087084

174.1

[M+NH4]+

367.128183

194.2

[M+K]+

388.057518

177.8

[M+H-H2O]+

332.091620

170.9

[M+HCOO]-

394.092561

184.7

[M+CH3COO]-

408.108211

214.2

[M+Na-2H]-

370.069026

172.0

[M]+

349.09381142

178.4

[M]-

349.09490858

178.4

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

S-acetylglutathione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe