CID 15875399

Phenylacetylasparagine

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₄

SMILES

C1=CC=C(C=C1)CC(=O)N[C@@H](CC(=O)N)C(=O)O

InChI

InChI=1S/C12H14N2O4/c13-10(15)7-9(12(17)18)14-11(16)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,15)(H,14,16)(H,17,18)/t9-/m0/s1

InChIKey

OXZNUVREVMKPPC-VIFPVBQESA-N

Compound name

(2S)-4-amino-4-oxo-2-[(2-phenylacetyl)amino]butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 250.09535 Da
Monoisotopic Mass: -0.4
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]+	251.10263	156.6
[M+Na]+	273.08457	163.3
[M+NH4]+	268.12917	161.0
[M+K]+	289.05851	161.0
[M-H]-	249.08807	155.9
[M+Na-2H]-	271.07002	159.1
[M]+	250.09480	156.6
[M]-	250.09590	156.6

Literature stripe

literature stripe

Patent stripe

patents stripe