CID 18218194

Cys-glu

Structural Information

Molecular Formula

C₈H₁₄N₂O₅S

SMILES

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

InChI

InChI=1S/C8H14N2O5S/c9-4(3-16)7(13)10-5(8(14)15)1-2-6(11)12/h4-5,16H,1-3,9H2,(H,10,13)(H,11,12)(H,14,15)

InChIKey

BUXAPSQPMALTOY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 250.06235 Da
Monoisotopic Mass: -3.4
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]+	251.06963	155.6
[M+Na]+	273.05157	157.8
[M+NH4]+	268.09617	158.4
[M+K]+	289.02551	156.8
[M-H]-	249.05507	150.7
[M+Na-2H]-	271.03702	152.8
[M]+	250.06180	153.9
[M]-	250.06290	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe