CID 53682541

3-hydroxy-4-methyl-d-kynurenine

Structural Information

Molecular Formula

C₁₁H₁₄N₂O₄

SMILES

CC1=C(C(=C(C=C1)C(=O)C[C@@H](C(=O)O)N)N)O

InChI

InChI=1S/C11H14N2O4/c1-5-2-3-6(9(13)10(5)15)8(14)4-7(12)11(16)17/h2-3,7,15H,4,12-13H2,1H3,(H,16,17)/t7-/m0/s1

InChIKey

BHPWCYYINLFUDE-ZETCQYMHSA-N

Compound name

(2S)-2-amino-4-(2-amino-3-hydroxy-4-methylphenyl)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 0
Patents: 238.09535 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]+	239.102626	152.8
[M+Na]+	261.084568	159.0
[M-H]-	237.088074	153.3
[M+NH4]+	256.129173	168.0
[M+K]+	277.058508	157.0
[M+H-H2O]+	221.092610	146.7
[M+HCOO]-	283.093551	172.6
[M+CH3COO]-	297.109201	194.8
[M+Na-2H]-	259.070016	151.5
[M]+	238.09480142	149.7
[M]-	238.09589858	149.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.