CID 504684

Chembl24602

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H18Cl2FNO3/c24-17-9-10-19(20(25)13-17)22(28)27(14-16-7-4-8-18(26)11-16)21(23(29)30)12-15-5-2-1-3-6-15/h1-11,13,21H,12,14H2,(H,29,30)/t21-/m0/s1

InChIKey

QDGOYXPNZITITQ-NRFANRHFSA-N

Compound name

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

Related CIDs

2D Structure

1
Annotation Hits: 2
References: 5
Patents: 445.0648 Da
Monoisotopic Mass: 5.8
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]+	446.07208	198.8
[M+Na]+	468.05402	205.1
[M-H]-	444.05752	206.1
[M+NH4]+	463.09862	208.3
[M+K]+	484.02796	198.4
[M+H-H2O]+	428.06206	189.8
[M+HCOO]-	490.06300	209.0
[M+CH3COO]-	504.07865	230.5
[M+Na-2H]-	466.03947	196.8
[M]+	445.06425	202.7
[M]-	445.06535	202.7

Literature stripe

Patent stripe