CID 202292

3-(p-methoxyphenyl)-2-phenylpropionic acid 1-azabicyclo(3.2.2)non-4-yl ester

Structural Information

Molecular Formula

C₂₄H₂₉NO₃

SMILES

COC1=CC=C(C=C1)CC(C2=CC=CC=C2)C(=O)OC3CCN4CCC3CC4

InChI

InChI=1S/C24H29NO3/c1-27-21-9-7-18(8-10-21)17-22(19-5-3-2-4-6-19)24(26)28-23-13-16-25-14-11-20(23)12-15-25/h2-10,20,22-23H,11-17H2,1H3

InChIKey

VIXGTXFTNHFKGC-UHFFFAOYSA-N

Compound name

1-azabicyclo[3.2.2]nonan-4-yl 3-(4-methoxyphenyl)-2-phenylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 379.21475 Da
Monoisotopic Mass: 4.7
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]+	380.222026	194.5
[M+Na]+	402.203968	199.7
[M-H]-	378.207474	198.9
[M+NH4]+	397.248573	208.1
[M+K]+	418.177908	196.6
[M+H-H2O]+	362.212010	192.8
[M+HCOO]-	424.212951	202.8
[M+CH3COO]-	438.228601	201.0
[M+Na-2H]-	400.189416	199.6
[M]+	379.21420142	194.2
[M]-	379.21529858	194.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.