PubChemLite - (r)-s-lactoylglutathione (C13H21N3O8S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7+,8+/m1/s1

InChIKey

VDYDCVUWILIYQF-CSMHCCOUSA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2R)-2-hydroxypropanoyl]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]+	380.11223	184.8
[M+Na]+	402.09417	182.7
[M-H]-	378.09767	200.4
[M+NH4]+	397.13877	197.6
[M+K]+	418.06811	183.0
[M+H-H2O]+	362.10221	176.9
[M+HCOO]-	424.10315	183.8
[M+CH3COO]-	438.11880	218.6
[M+Na-2H]-	400.07962	176.5
[M]+	379.10440	183.8
[M]-	379.10550	183.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.11223

184.8

[M+Na]+

402.09417

182.7

[M-H]-

378.09767

200.4

[M+NH4]+

397.13877

197.6

[M+K]+

418.06811

183.0

[M+H-H2O]+

362.10221

176.9

[M+HCOO]-

424.10315

183.8

[M+CH3COO]-

438.11880

218.6

[M+Na-2H]-

400.07962

176.5

[M]+

379.10440

183.8

[M]-

379.10550

183.8

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

(r)-s-lactoylglutathione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe