CID 441350

Metyrosine

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

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

InChI

InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1

InChIKey

NHTGHBARYWONDQ-JTQLQIEISA-N

Compound name

(2S)-2-amino-3-(4-hydroxyphenyl)-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 1314
References: 13204
Patents: 195.08954 Da
Monoisotopic Mass: -1.6
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]+	196.09682	142.1
[M+Na]+	218.07876	148.6
[M-H]-	194.08226	142.8
[M+NH4]+	213.12336	159.6
[M+K]+	234.05270	146.2
[M+H-H2O]+	178.08680	136.9
[M+HCOO]-	240.08774	162.0
[M+CH3COO]-	254.10339	181.2
[M+Na-2H]-	216.06421	146.8
[M]+	195.08899	139.7
[M]-	195.09009	139.7

Literature stripe

literature stripe

Patent stripe

patents stripe