CID 20574727

Cysteinyl-alanine

Structural Information

Molecular Formula

C₆H₁₂N₂O₃S

SMILES

CC(C(=O)O)NC(=O)C(CS)N

InChI

InChI=1S/C6H12N2O3S/c1-3(6(10)11)8-5(9)4(7)2-12/h3-4,12H,2,7H2,1H3,(H,8,9)(H,10,11)

InChIKey

HAYVTMHUNMMXCV-UHFFFAOYSA-N

Compound name

2-[(2-amino-3-sulfanylpropanoyl)amino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 72
Patents: 192.05687 Da
Monoisotopic Mass: -3.3
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]+	193.06415	142.4
[M+Na]+	215.04609	146.9
[M+NH4]+	210.09069	147.6
[M+K]+	231.02003	144.1
[M-H]-	191.04959	139.8
[M+Na-2H]-	213.03154	141.9
[M]+	192.05632	142.0
[M]-	192.05742	142.0

Literature stripe

literature stripe

Patent stripe

patents stripe