CID 504682

Chembl24489

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H19Cl2NO3/c24-18-11-12-19(20(25)14-18)22(27)26(15-17-9-5-2-6-10-17)21(23(28)29)13-16-7-3-1-4-8-16/h1-12,14,21H,13,15H2,(H,28,29)/t21-/m0/s1

InChIKey

DTTPNOZPVNDFEZ-NRFANRHFSA-N

Compound name

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

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 2
Patents: 427.0742 Da
Monoisotopic Mass: 5.7
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]+	428.08148	196.7
[M+Na]+	450.06342	202.0
[M-H]-	426.06692	205.1
[M+NH4]+	445.10802	206.7
[M+K]+	466.03736	195.7
[M+H-H2O]+	410.07146	188.5
[M+HCOO]-	472.07240	208.0
[M+CH3COO]-	486.08805	226.8
[M+Na-2H]-	448.04887	195.9
[M]+	427.07365	201.1
[M]-	427.07475	201.1

Literature stripe

Patent stripe