CID 5279465

Chembl194227

Structural Information

Molecular Formula
C25H22BrNO4
SMILES
CC1=CC=C(C=C1)CCC(=O)N/C(=C\C2=CC=C(C=C2)OC3=CC=CC=C3Br)/C(=O)O
InChI
InChI=1S/C25H22BrNO4/c1-17-6-8-18(9-7-17)12-15-24(28)27-22(25(29)30)16-19-10-13-20(14-11-19)31-23-5-3-2-4-21(23)26/h2-11,13-14,16H,12,15H2,1H3,(H,27,28)(H,29,30)/b22-16-
InChIKey
RRXXFPKQBZUTAB-JWGURIENSA-N
Compound name
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-methylphenyl)propanoylamino]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

479.0732 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.08048 207.9
[M+Na]+ 502.06242 213.6
[M-H]- 478.06592 217.3
[M+NH4]+ 497.10702 217.4
[M+K]+ 518.03636 201.1
[M+H-H2O]+ 462.07046 203.8
[M+HCOO]- 524.07140 224.7
[M+CH3COO]- 538.08705 231.1
[M+Na-2H]- 500.04787 207.5
[M]+ 479.07265 226.2
[M]- 479.07375 226.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.