CID 22833544

Cysteinylglycine disulfide

Structural Information

Molecular Formula

C₈H₁₅N₃O₅S₂

SMILES

C([C@@H](C(=O)O)N)SSCC(C(=O)NCC(=O)O)N

InChI

InChI=1S/C8H15N3O5S2/c9-4(7(14)11-1-6(12)13)2-17-18-3-5(10)8(15)16/h4-5H,1-3,9-10H2,(H,11,14)(H,12,13)(H,15,16)/t4?,5-/m0/s1

InChIKey

ZHRLECIZINSPKL-AKGZTFGVSA-N

Compound name

(2R)-2-amino-3-[[2-amino-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 8
References: 27
Patents: 297.04532 Da
Monoisotopic Mass: -6.9
XlogP (predicted)

Profile

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]+	298.052596	162.3
[M+Na]+	320.034538	162.6
[M-H]-	296.038044	156.6
[M+NH4]+	315.079143	173.4
[M+K]+	336.008478	159.2
[M+H-H2O]+	280.042580	154.5
[M+HCOO]-	342.043521	168.3
[M+CH3COO]-	356.059171	202.6
[M+Na-2H]-	318.019986	157.3
[M]+	297.04477142	159.9
[M]-	297.04586858	159.9

Literature stripe

literature stripe

Patent stripe

patents stripe