CID 504675

Chembl23164

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)O)N(CC2=CC=CC=C2Br)C(=O)C3=C(C=C(C=C3)Cl)Cl

InChI

InChI=1S/C23H18BrCl2NO3/c24-19-9-5-4-8-16(19)14-27(22(28)18-11-10-17(25)13-20(18)26)21(23(29)30)12-15-6-2-1-3-7-15/h1-11,13,21H,12,14H2,(H,29,30)/t21-/m0/s1

InChIKey

ZLGJFQYOXCTUGQ-NRFANRHFSA-N

Compound name

(2S)-2-[(2-bromophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 3
Patents: 504.9847 Da
Monoisotopic Mass: 6.4
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]+	505.99198	203.9
[M+Na]+	527.97392	212.6
[M-H]-	503.97742	214.4
[M+NH4]+	523.01852	215.0
[M+K]+	543.94786	198.7
[M+H-H2O]+	487.98196	202.0
[M+HCOO]-	549.98290	212.9
[M+CH3COO]-	563.99855	234.4
[M+Na-2H]-	525.95937	203.5
[M]+	504.98415	226.4
[M]-	504.98525	226.4

Literature stripe

Patent stripe