S-hydroxymethyl glutathione (C11H19N3O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1

InChIKey

PIUSLWSYOYFRFR-BQBZGAKWSA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(hydroxymethylsulfanyl)-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]+	338.101636	174.3
[M+Na]+	360.083578	173.5
[M-H]-	336.087084	168.2
[M+NH4]+	355.128183	183.4
[M+K]+	376.057518	172.6
[M+H-H2O]+	320.091620	166.5
[M+HCOO]-	382.092561	184.7
[M+CH3COO]-	396.108211	209.7
[M+Na-2H]-	358.069026	168.7
[M]+	337.09381142	173.1
[M]-	337.09490858	173.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

338.101636

174.3

[M+Na]+

360.083578

173.5

[M-H]-

336.087084

168.2

[M+NH4]+

355.128183

183.4

[M+K]+

376.057518

172.6

[M+H-H2O]+

320.091620

166.5

[M+HCOO]-

382.092561

184.7

[M+CH3COO]-

396.108211

209.7

[M+Na-2H]-

358.069026

168.7

[M]+

337.09381142

173.1

[M]-

337.09490858

173.1

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

S-hydroxymethyl glutathione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe