PubChemLite - S-octylglutathione (C18H33N3O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H33N3O6S/c1-2-3-4-5-6-7-10-28-12-14(17(25)20-11-16(23)24)21-15(22)9-8-13(19)18(26)27/h13-14H,2-12,19H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t13-,14-/m0/s1

InChIKey

MJWCZWAVSJZQNL-KBPBESRZSA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-octylsulfanyl-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]+	420.21628	202.0
[M+Na]+	442.19822	199.0
[M-H]-	418.20172	214.0
[M+NH4]+	437.24282	214.3
[M+K]+	458.17216	196.8
[M+H-H2O]+	402.20626	193.3
[M+HCOO]-	464.20720	206.5
[M+CH3COO]-	478.22285	229.6
[M+Na-2H]-	440.18367	193.6
[M]+	419.20845	205.1
[M]-	419.20955	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.21628

202.0

[M+Na]+

442.19822

199.0

[M-H]-

418.20172

214.0

[M+NH4]+

437.24282

214.3

[M+K]+

458.17216

196.8

[M+H-H2O]+

402.20626

193.3

[M+HCOO]-

464.20720

206.5

[M+CH3COO]-

478.22285

229.6

[M+Na-2H]-

440.18367

193.6

[M]+

419.20845

205.1

[M]-

419.20955

205.1

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

S-octylglutathione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe