CID 161166

L-kynurenine

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₃

SMILES

C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N

InChI

InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1

InChIKey

YGPSJZOEDVAXAB-QMMMGPOBSA-N

Compound name

(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 5311
References: 19222
Patents: 208.0848 Da
Monoisotopic Mass: -2.2
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]+	209.09208	145.6
[M+Na]+	231.07402	150.9
[M-H]-	207.07752	147.0
[M+NH4]+	226.11862	162.2
[M+K]+	247.04796	149.2
[M+H-H2O]+	191.08206	139.2
[M+HCOO]-	253.08300	167.1
[M+CH3COO]-	267.09865	189.0
[M+Na-2H]-	229.05947	146.7
[M]+	208.08425	141.8
[M]-	208.08535	141.8

Literature stripe

literature stripe

Patent stripe

patents stripe