PubChemLite - 2-(s-glutathionyl)hydroquinone (C16H21N3O8S)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O

InChI

InChI=1S/C16H21N3O8S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-28-12-5-8(20)1-3-11(12)21/h1,3,5,9-10,20-21H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10-/m0/s1

InChIKey

PBSYQNUIZQXWAE-UWVGGRQHSA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dihydroxyphenyl)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]+	416.11223	191.1
[M+Na]+	438.09417	190.0
[M-H]-	414.09767	187.1
[M+NH4]+	433.13877	196.3
[M+K]+	454.06811	188.5
[M+H-H2O]+	398.10221	182.7
[M+HCOO]-	460.10315	200.2
[M+CH3COO]-	474.11880	223.8
[M+Na-2H]-	436.07962	185.1
[M]+	415.10440	190.0
[M]-	415.10550	190.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.11223

191.1

[M+Na]+

438.09417

190.0

[M-H]-

414.09767

187.1

[M+NH4]+

433.13877

196.3

[M+K]+

454.06811

188.5

[M+H-H2O]+

398.10221

182.7

[M+HCOO]-

460.10315

200.2

[M+CH3COO]-

474.11880

223.8

[M+Na-2H]-

436.07962

185.1

[M]+

415.10440

190.0

[M]-

415.10550

190.0

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

2-(s-glutathionyl)hydroquinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe