CID 5279468

Chembl191749

Structural Information

Molecular Formula
C23H24BrNO4
SMILES
C1CCC(C1)CCC(=O)N/C(=C\C2=CC=C(C=C2)OC3=CC=CC=C3Br)/C(=O)O
InChI
InChI=1S/C23H24BrNO4/c24-19-7-3-4-8-21(19)29-18-12-9-17(10-13-18)15-20(23(27)28)25-22(26)14-11-16-5-1-2-6-16/h3-4,7-10,12-13,15-16H,1-2,5-6,11,14H2,(H,25,26)(H,27,28)/b20-15-
InChIKey
HISLGEVELWMHGP-HKWRFOASSA-N
Compound name
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

457.08887 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.09615 205.8
[M+Na]+ 480.07809 210.0
[M-H]- 456.08159 214.8
[M+NH4]+ 475.12269 217.8
[M+K]+ 496.05203 197.8
[M+H-H2O]+ 440.08613 202.8
[M+HCOO]- 502.08707 221.5
[M+CH3COO]- 516.10272 224.8
[M+Na-2H]- 478.06354 202.9
[M]+ 457.08832 221.4
[M]- 457.08942 221.4
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