PubChemLite - Gsh-c4 (C14H23N3O7S)

Structural Information

Molecular Formula

SMILES

CCCC(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O

InChI

InChI=1S/C14H23N3O7S/c1-2-3-10(18)16-8(14(23)24)4-5-11(19)17-9(7-25)13(22)15-6-12(20)21/h8-9,25H,2-7H2,1H3,(H,15,22)(H,16,18)(H,17,19)(H,20,21)(H,23,24)/t8-,9-/m0/s1

InChIKey

DGUXHHQFPBXNAB-IUCAKERBSA-N

Compound name

(2S)-2-(butanoylamino)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-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]+	378.13295	187.0
[M+Na]+	400.11489	185.6
[M-H]-	376.11839	182.5
[M+NH4]+	395.15949	207.3
[M+K]+	416.08883	185.2
[M+H-H2O]+	360.12293	179.0
[M+HCOO]-	422.12387	196.6
[M+CH3COO]-	436.13952	220.3
[M+Na-2H]-	398.10034	180.5
[M]+	377.12512	188.5
[M]-	377.12622	188.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.13295

187.0

[M+Na]+

400.11489

185.6

[M-H]-

376.11839

182.5

[M+NH4]+

395.15949

207.3

[M+K]+

416.08883

185.2

[M+H-H2O]+

360.12293

179.0

[M+HCOO]-

422.12387

196.6

[M+CH3COO]-

436.13952

220.3

[M+Na-2H]-

398.10034

180.5

[M]+

377.12512

188.5

[M]-

377.12622

188.5

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

Gsh-c4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe