CID 98199

Einecs 214-609-6

Structural Information

Molecular Formula

C₁₇H₁₇NO₅

SMILES

C1=CC=C(C=C1)COC(=O)NC(CC2=CC=C(C=C2)O)C(=O)O

InChI

InChI=1S/C17H17NO5/c19-14-8-6-12(7-9-14)10-15(16(20)21)18-17(22)23-11-13-4-2-1-3-5-13/h1-9,15,19H,10-11H2,(H,18,22)(H,20,21)

InChIKey

MCRMUCXATQAAMN-UHFFFAOYSA-N

Compound name

3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 1008
Patents: 315.1107 Da
Monoisotopic Mass: 1.7
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]+	316.11798	171.9
[M+Na]+	338.09992	175.5
[M-H]-	314.10342	175.4
[M+NH4]+	333.14452	183.7
[M+K]+	354.07386	172.8
[M+H-H2O]+	298.10796	163.6
[M+HCOO]-	360.10890	191.6
[M+CH3COO]-	374.12455	202.5
[M+Na-2H]-	336.08537	173.6
[M]+	315.11015	171.6
[M]-	315.11125	171.6

Literature stripe

literature stripe

Patent stripe

patents stripe