CID 505291

4-[(3,4-dichloro-benzyl)-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-2-methoxy-benzoic acid

Structural Information

Molecular Formula
C22H17Cl2N3O5
SMILES
COC1=C(C=CC(=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC=N3)C(=O)O
InChI
InChI=1S/C22H17Cl2N3O5/c1-32-19-10-14(4-5-15(19)22(30)31)27(12-13-3-6-16(23)17(24)9-13)20(29)11-18(28)21-25-7-2-8-26-21/h2-10H,11-12H2,1H3,(H,30,31)
InChIKey
FTVIWFSPYWSLEX-UHFFFAOYSA-N
Compound name
4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.05453 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.06181 200.7
[M+Na]+ 496.04375 207.6
[M-H]- 472.04725 207.5
[M+NH4]+ 491.08835 206.3
[M+K]+ 512.01769 202.8
[M+H-H2O]+ 456.05179 190.7
[M+HCOO]- 518.05273 210.1
[M+CH3COO]- 532.06838 235.1
[M+Na-2H]- 494.02920 200.2
[M]+ 473.05398 208.3
[M]- 473.05508 208.3
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.