CID 511368

Chembl112293

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)Cl)C(=O)N(CC2=CC(=CC=C2)Br)[C@@H](CC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C24H21BrClNO3/c1-16-12-20(26)10-11-21(16)23(28)27(15-18-8-5-9-19(25)13-18)22(24(29)30)14-17-6-3-2-4-7-17/h2-13,22H,14-15H2,1H3,(H,29,30)/t22-/m0/s1

InChIKey

USAPHJIFUDXNQZ-QFIPXVFZSA-N

Compound name

(2S)-2-[(3-bromophenyl)methyl-(4-chloro-2-methylbenzoyl)amino]-3-phenylpropanoic acid

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 5
Patents: 485.03934 Da
Monoisotopic Mass: 6.1
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]+	486.04662	205.9
[M+Na]+	508.02856	213.4
[M-H]-	484.03206	216.9
[M+NH4]+	503.07316	217.1
[M+K]+	524.00250	200.5
[M+H-H2O]+	468.03660	203.0
[M+HCOO]-	530.03754	219.2
[M+CH3COO]-	544.05319	233.7
[M+Na-2H]-	506.01401	205.2
[M]+	485.03879	227.2
[M]-	485.03989	227.2

Literature stripe

Patent stripe