CID 5279464

Chembl195802

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)OC2=CC=C(C=C2)/C=C(/C(=O)O)\NC(=O)CCC3=CC=C(C=C3)F)Br

InChI

InChI=1S/C24H19BrFNO4/c25-20-3-1-2-4-22(20)31-19-12-7-17(8-13-19)15-21(24(29)30)27-23(28)14-9-16-5-10-18(26)11-6-16/h1-8,10-13,15H,9,14H2,(H,27,28)(H,29,30)/b21-15-

InChIKey

SVLAOVNZVKAENM-QNGOZBTKSA-N

Compound name

(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-fluorophenyl)propanoylamino]prop-2-enoic acid

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 3
Patents: 483.04816 Da
Monoisotopic Mass: 5.5
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]+	484.05544	207.8
[M+Na]+	506.03738	214.0
[M-H]-	482.04088	216.0
[M+NH4]+	501.08198	217.1
[M+K]+	522.01132	201.1
[M+H-H2O]+	466.04542	202.9
[M+HCOO]-	528.04636	223.9
[M+CH3COO]-	542.06201	230.8
[M+Na-2H]-	504.02283	207.2
[M]+	483.04761	224.8
[M]-	483.04871	224.8

Literature stripe

Patent stripe