CID 3052599

Anthranilic acid, n-(1-phenethyl-4-piperidyl)-n-propionyl-, ethyl ester, hydrochloride

Structural Information

Molecular Formula

C₂₅H₃₂N₂O₃

SMILES

CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3C(=O)OCC

InChI

InChI=1S/C25H32N2O3/c1-3-24(28)27(23-13-9-8-12-22(23)25(29)30-4-2)21-15-18-26(19-16-21)17-14-20-10-6-5-7-11-20/h5-13,21H,3-4,14-19H2,1-2H3

InChIKey

QLOOUJIKXRRIDK-UHFFFAOYSA-N

Compound name

ethyl 2-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 408.2413 Da
Monoisotopic Mass: 4.3
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]+	409.248576	202.5
[M+Na]+	431.230518	203.2
[M-H]-	407.234024	209.9
[M+NH4]+	426.275123	210.8
[M+K]+	447.204458	199.7
[M+H-H2O]+	391.238560	190.8
[M+HCOO]-	453.239501	219.1
[M+CH3COO]-	467.255151	229.8
[M+Na-2H]-	429.215966	200.3
[M]+	408.24075142	201.5
[M]-	408.24184858	201.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.