PubChemLite - Bis-gamma-glutamylcystine (C16H26N4O10S2)

Structural Information

Molecular Formula

SMILES

C(CC(=O)NC(CSSCC(C(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)O)C(C(=O)O)N

InChI

InChI=1S/C16H26N4O10S2/c17-7(13(23)24)1-3-11(21)19-9(15(27)28)5-31-32-6-10(16(29)30)20-12(22)4-2-8(18)14(25)26/h7-10H,1-6,17-18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)

InChIKey

GOZJYXJJQVGDOJ-UHFFFAOYSA-N

Compound name

2-amino-5-[[2-[[2-[(4-amino-4-carboxybutanoyl)amino]-2-carboxyethyl]disulfanyl]-1-carboxyethyl]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]+	499.11632	208.0
[M+Na]+	521.09826	214.0
[M-H]-	497.10176	214.3
[M+NH4]+	516.14286	210.5
[M+K]+	537.07220	208.8
[M+H-H2O]+	481.10630	205.4
[M+HCOO]-	543.10724	187.4
[M+CH3COO]-	557.12289	240.9
[M+Na-2H]-	519.08371	198.1
[M]+	498.10849	196.9
[M]-	498.10959	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.11632

208.0

[M+Na]+

521.09826

214.0

[M-H]-

497.10176

214.3

[M+NH4]+

516.14286

210.5

[M+K]+

537.07220

208.8

[M+H-H2O]+

481.10630

205.4

[M+HCOO]-

543.10724

187.4

[M+CH3COO]-

557.12289

240.9

[M+Na-2H]-

519.08371

198.1

[M]+

498.10849

196.9

[M]-

498.10959

196.9

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

Bis-gamma-glutamylcystine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe