CID 511373

Chembl111777

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H20BrCl2NO2/c24-19-8-4-7-17(11-19)14-27(15-18-9-10-20(25)13-21(18)26)22(23(28)29)12-16-5-2-1-3-6-16/h1-11,13,22H,12,14-15H2,(H,28,29)/t22-/m0/s1

InChIKey

LLJKKBFAUZGPRS-QFIPXVFZSA-N

Compound name

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

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 4
Patents: 491.00546 Da
Monoisotopic Mass: 4.5
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]+	492.01274	203.6
[M+Na]+	513.99468	212.5
[M-H]-	489.99818	213.9
[M+NH4]+	509.03928	215.4
[M+K]+	529.96862	197.8
[M+H-H2O]+	474.00272	201.5
[M+HCOO]-	536.00366	213.1
[M+CH3COO]-	550.01931	232.9
[M+Na-2H]-	511.98013	204.0
[M]+	491.00491	225.9
[M]-	491.00601	225.9

Literature stripe

Patent stripe