CID 27056

3-benzoyl-n-(2-hydroxyethyl)alanine ethyl ester hydrochloride

Structural Information

Molecular Formula

C₁₄H₁₉NO₄

SMILES

CCOC(=O)C(CC(=O)C1=CC=CC=C1)NCCO

InChI

InChI=1S/C14H19NO4/c1-2-19-14(18)12(15-8-9-16)10-13(17)11-6-4-3-5-7-11/h3-7,12,15-16H,2,8-10H2,1H3

InChIKey

KCHYDYXVZSBQPH-UHFFFAOYSA-N

Compound name

ethyl 2-(2-hydroxyethylamino)-4-oxo-4-phenylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 265.1314 Da
Monoisotopic Mass: 0.7
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]+	266.138676	162.5
[M+Na]+	288.120618	166.0
[M-H]-	264.124124	163.8
[M+NH4]+	283.165223	177.4
[M+K]+	304.094558	164.4
[M+H-H2O]+	248.128660	155.3
[M+HCOO]-	310.129601	183.2
[M+CH3COO]-	324.145251	197.1
[M+Na-2H]-	286.106066	164.1
[M]+	265.13085142	163.9
[M]-	265.13194858	163.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe