CID 1670

3-methoxytyrosine

Structural Information

Molecular Formula

C₁₀H₁₃NO₄

SMILES

COC1=C(C=CC(=C1)CC(C(=O)O)N)O

InChI

InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)

InChIKey

PFDUUKDQEHURQC-UHFFFAOYSA-N

Compound name

2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 199
References: 1820
Patents: 211.08446 Da
Monoisotopic Mass: -2.4
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]+	212.091736	145.0
[M+Na]+	234.073678	151.6
[M-H]-	210.077184	145.8
[M+NH4]+	229.118283	161.9
[M+K]+	250.047618	149.9
[M+H-H2O]+	194.081720	139.1
[M+HCOO]-	256.082661	165.6
[M+CH3COO]-	270.098311	185.2
[M+Na-2H]-	232.059126	147.0
[M]+	211.08391142	144.3
[M]-	211.08500858	144.3

Literature stripe

literature stripe

Patent stripe

patents stripe