PubChemLite - S-benzylglutathione (C17H23N3O6S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

InChI

InChI=1S/C17H23N3O6S/c18-12(17(25)26)6-7-14(21)20-13(16(24)19-8-15(22)23)10-27-9-11-4-2-1-3-5-11/h1-5,12-13H,6-10,18H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/t12-,13-/m0/s1

InChIKey

XYJWEQWNNKNSFU-STQMWFEESA-N

Compound name

(2S)-2-amino-5-[[(2R)-3-benzylsulfanyl-1-(carboxymethylamino)-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]+	398.13805	192.0
[M+Na]+	420.11999	190.5
[M-H]-	396.12349	190.2
[M+NH4]+	415.16459	199.3
[M+K]+	436.09393	188.4
[M+H-H2O]+	380.12803	183.2
[M+HCOO]-	442.12897	203.6
[M+CH3COO]-	456.14462	222.8
[M+Na-2H]-	418.10544	187.1
[M]+	397.13022	191.4
[M]-	397.13132	191.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.13805

192.0

[M+Na]+

420.11999

190.5

[M-H]-

396.12349

190.2

[M+NH4]+

415.16459

199.3

[M+K]+

436.09393

188.4

[M+H-H2O]+

380.12803

183.2

[M+HCOO]-

442.12897

203.6

[M+CH3COO]-

456.14462

222.8

[M+Na-2H]-

418.10544

187.1

[M]+

397.13022

191.4

[M]-

397.13132

191.4

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

S-benzylglutathione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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