PubChemLite - 3-methylbutanol-glutathione (C15H27N3O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15H27N3O7S/c1-15(2,5-6-19)26-8-10(13(23)17-7-12(21)22)18-11(20)4-3-9(16)14(24)25/h9-10,19H,3-8,16H2,1-2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/t9-,10-/m0/s1

InChIKey

IWZOUBIWPYHNIH-UWVGGRQHSA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(4-hydroxy-2-methylbutan-2-yl)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]+	394.16426	190.1
[M+Na]+	416.14620	187.9
[M-H]-	392.14970	198.6
[M+NH4]+	411.19080	195.3
[M+K]+	432.12014	187.0
[M+H-H2O]+	376.15424	182.6
[M+HCOO]-	438.15518	188.1
[M+CH3COO]-	452.17083	221.5
[M+Na-2H]-	414.13165	184.2
[M]+	393.15643	186.9
[M]-	393.15753	186.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.16426

190.1

[M+Na]+

416.14620

187.9

[M-H]-

392.14970

198.6

[M+NH4]+

411.19080

195.3

[M+K]+

432.12014

187.0

[M+H-H2O]+

376.15424

182.6

[M+HCOO]-

438.15518

188.1

[M+CH3COO]-

452.17083

221.5

[M+Na-2H]-

414.13165

184.2

[M]+

393.15643

186.9

[M]-

393.15753

186.9

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

3-methylbutanol-glutathione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe