CID 5279467

Chembl192842

Structural Information

Molecular Formula
C23H24INO4
SMILES
C1CCC(C1)CCC(=O)N/C(=C\C2=CC=C(C=C2)OC3=CC=CC=C3I)/C(=O)O
InChI
InChI=1S/C23H24INO4/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
SREFUMFXKRBCDM-HKWRFOASSA-N
Compound name
(Z)-2-(3-cyclopentylpropanoylamino)-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

505.075 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.08228 210.5
[M+Na]+ 528.06422 204.9
[M-H]- 504.06772 209.9
[M+NH4]+ 523.10882 216.3
[M+K]+ 544.03816 206.2
[M+H-H2O]+ 488.07226 197.7
[M+HCOO]- 550.07320 223.3
[M+CH3COO]- 564.08885 226.4
[M+Na-2H]- 526.04967 194.6
[M]+ 505.07445 204.9
[M]- 505.07555 204.9
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