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

literature stripe

Patent stripe

patents stripe