CID 2834576

3-benzoylamino-3-phenyl-propionic acid

Structural Information

Molecular Formula

C₁₆H₁₅NO₃

SMILES

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

InChI

InChI=1S/C16H15NO3/c18-15(19)11-14(12-7-3-1-4-8-12)17-16(20)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,17,20)(H,18,19)

InChIKey

VRZBLYAGRWDUPY-UHFFFAOYSA-N

Compound name

3-benzamido-3-phenylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 33
Patents: 269.1052 Da
Monoisotopic Mass: 2.2
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]+	270.11248	161.7
[M+Na]+	292.09442	165.6
[M-H]-	268.09792	166.4
[M+NH4]+	287.13902	176.0
[M+K]+	308.06836	162.4
[M+H-H2O]+	252.10246	153.7
[M+HCOO]-	314.10340	182.9
[M+CH3COO]-	328.11905	196.9
[M+Na-2H]-	290.07987	164.9
[M]+	269.10465	159.7
[M]-	269.10575	159.7

Literature stripe

literature stripe

Patent stripe

patents stripe