CID 5276849

Phenylalanine, hexyl ester

Structural Information

Molecular Formula

C₁₅H₂₃NO₂

SMILES

CCCCCCOC(=O)C(CC1=CC=CC=C1)N

InChI

InChI=1S/C15H23NO2/c1-2-3-4-8-11-18-15(17)14(16)12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12,16H2,1H3

InChIKey

BTJNEJYKDORDPM-UHFFFAOYSA-N

Compound name

hexyl 2-amino-3-phenylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 249.17288 Da
Monoisotopic Mass: 3.5
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]+	250.18016	162.7
[M+Na]+	272.16210	166.4
[M-H]-	248.16560	164.7
[M+NH4]+	267.20670	179.1
[M+K]+	288.13604	164.0
[M+H-H2O]+	232.17014	155.4
[M+HCOO]-	294.17108	184.3
[M+CH3COO]-	308.18673	197.8
[M+Na-2H]-	270.14755	164.3
[M]+	249.17233	163.8
[M]-	249.17343	163.8

Literature stripe

literature stripe

Patent stripe

patents stripe