CID 505321

4-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]benzoic acid

Structural Information

Molecular Formula
C22H18ClN3O5
SMILES
COC1=NC(=NC=C1)C(=O)CC(=O)N(CC2=CC(=CC=C2)Cl)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C22H18ClN3O5/c1-31-19-9-10-24-21(25-19)18(27)12-20(28)26(13-14-3-2-4-16(23)11-14)17-7-5-15(6-8-17)22(29)30/h2-11H,12-13H2,1H3,(H,29,30)
InChIKey
DKDXQUUSXVTGPH-UHFFFAOYSA-N
Compound name
4-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.0935 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.10078 197.9
[M+Na]+ 462.08272 203.6
[M-H]- 438.08622 204.9
[M+NH4]+ 457.12732 203.9
[M+K]+ 478.05666 199.4
[M+H-H2O]+ 422.09076 186.9
[M+HCOO]- 484.09170 212.2
[M+CH3COO]- 498.10735 230.2
[M+Na-2H]- 460.06817 198.5
[M]+ 439.09295 203.4
[M]- 439.09405 203.4
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.