CID 22571793

Ns00116757

Structural Information

Molecular Formula
C23H19Cl2NO5
SMILES
COC1=CC=CC(=C1C2=CC=C(C=C2)CC(C(=O)O)NC(=O)C3=C(C=CC=C3Cl)Cl)O
InChI
InChI=1S/C23H19Cl2NO5/c1-31-19-7-3-6-18(27)20(19)14-10-8-13(9-11-14)12-17(23(29)30)26-22(28)21-15(24)4-2-5-16(21)25/h2-11,17,27H,12H2,1H3,(H,26,28)(H,29,30)
InChIKey
PHONWYGCWSCOCC-UHFFFAOYSA-N
Compound name
2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-hydroxy-6-methoxyphenyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.06403 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.07131 200.9
[M+Na]+ 482.05325 207.8
[M-H]- 458.05675 207.8
[M+NH4]+ 477.09785 209.1
[M+K]+ 498.02719 201.7
[M+H-H2O]+ 442.06129 193.6
[M+HCOO]- 504.06223 210.7
[M+CH3COO]- 518.07788 229.7
[M+Na-2H]- 480.03870 198.8
[M]+ 459.06348 206.4
[M]- 459.06458 206.4
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

No patent data available for this compound.