CID 199028

3-(3-carboxy-4-hydroxyphenyl)alanine

Structural Information

Molecular Formula

C₁₀H₁₁NO₅

SMILES

C1=CC(=C(C=C1C[C@@H](C(=O)O)N)C(=O)O)O

InChI

InChI=1S/C10H11NO5/c11-7(10(15)16)4-5-1-2-8(12)6(3-5)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)(H,15,16)/t7-/m0/s1

InChIKey

AZXBADPWXOWMKQ-ZETCQYMHSA-N

Compound name

5-[(2S)-2-amino-2-carboxyethyl]-2-hydroxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 333
Patents: 225.06372 Da
Monoisotopic Mass: -2.3
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]+	226.070996	147.0
[M+Na]+	248.052938	152.9
[M-H]-	224.056444	146.4
[M+NH4]+	243.097543	162.2
[M+K]+	264.026878	151.0
[M+H-H2O]+	208.060980	141.2
[M+HCOO]-	270.061921	165.4
[M+CH3COO]-	284.077571	185.5
[M+Na-2H]-	246.038386	147.2
[M]+	225.06317142	144.4
[M]-	225.06426858	144.4

Literature stripe

literature stripe

Patent stripe

patents stripe