CID 3033106

Ccris 8844

Structural Information

Molecular Formula

C₁₇H₁₆ClNO₄

SMILES

C1=CC=C(C=C1)COC(=O)N[C@@H](CC2=CC=C(C=C2)Cl)C(=O)O

InChI

InChI=1S/C17H16ClNO4/c18-14-8-6-12(7-9-14)10-15(16(20)21)19-17(22)23-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2,(H,19,22)(H,20,21)/t15-/m0/s1

InChIKey

LEWUPPXPENCAKM-HNNXBMFYSA-N

Compound name

(2S)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 333.07678 Da
Monoisotopic Mass: 2.7
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]+	334.084056	174.4
[M+Na]+	356.065998	179.6
[M-H]-	332.069504	179.3
[M+NH4]+	351.110603	187.3
[M+K]+	372.039938	175.1
[M+H-H2O]+	316.074040	167.1
[M+HCOO]-	378.074981	191.1
[M+CH3COO]-	392.090631	206.2
[M+Na-2H]-	354.051446	176.2
[M]+	333.07623142	177.0
[M]-	333.07732858	177.0

Literature stripe

literature stripe

Patent stripe

patents stripe