CID 89

3-hydroxy-dl-kynurenine

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₄

SMILES

C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N

InChI

InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)

InChIKey

VCKPUUFAIGNJHC-UHFFFAOYSA-N

Compound name

2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 512
References: 4112
Patents: 224.07971 Da
Monoisotopic Mass: -2.5
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]+	225.08699	148.4
[M+Na]+	247.06893	154.1
[M-H]-	223.07243	148.7
[M+NH4]+	242.11353	163.8
[M+K]+	263.04287	152.2
[M+H-H2O]+	207.07697	142.1
[M+HCOO]-	269.07791	168.5
[M+CH3COO]-	283.09356	190.4
[M+Na-2H]-	245.05438	148.3
[M]+	224.07916	144.5
[M]-	224.08026	144.5

Literature stripe

literature stripe

Patent stripe

patents stripe