CID 18218196

Cys-his

Structural Information

Molecular Formula

C₉H₁₄N₄O₃S

SMILES

C1=C(NC=N1)CC(C(=O)O)NC(=O)C(CS)N

InChI

InChI=1S/C9H14N4O3S/c10-6(3-17)8(14)13-7(9(15)16)1-5-2-11-4-12-5/h2,4,6-7,17H,1,3,10H2,(H,11,12)(H,13,14)(H,15,16)

InChIKey

LVNMAAGSAUGNIC-UHFFFAOYSA-N

Compound name

2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 258.07867 Da
Monoisotopic Mass: -3.6
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]+	259.08595	157.4
[M+Na]+	281.06789	161.3
[M-H]-	257.07139	155.0
[M+NH4]+	276.11249	170.9
[M+K]+	297.04183	158.8
[M+H-H2O]+	241.07593	149.7
[M+HCOO]-	303.07687	170.1
[M+CH3COO]-	317.09252	192.4
[M+Na-2H]-	279.05334	155.0
[M]+	258.07812	155.2
[M]-	258.07922	155.2

Literature stripe

literature stripe

Patent stripe

patents stripe