CID 505045

4-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzoic acid

Structural Information

Molecular Formula
C25H19N3O4
SMILES
C1=CC=C2C=C(C=CC2=C1)CN(C3=CC=C(C=C3)C(=O)O)C(=O)CC(=O)C4=NC=CC=N4
InChI
InChI=1S/C25H19N3O4/c29-22(24-26-12-3-13-27-24)15-23(30)28(21-10-8-19(9-11-21)25(31)32)16-17-6-7-18-4-1-2-5-20(18)14-17/h1-14H,15-16H2,(H,31,32)
InChIKey
LUWSBZVJSLTGFQ-UHFFFAOYSA-N
Compound name
4-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.13754 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.14482 199.8
[M+Na]+ 448.12676 203.6
[M-H]- 424.13026 206.8
[M+NH4]+ 443.17136 205.5
[M+K]+ 464.10070 198.9
[M+H-H2O]+ 408.13480 187.4
[M+HCOO]- 470.13574 216.5
[M+CH3COO]- 484.15139 230.1
[M+Na-2H]- 446.11221 202.8
[M]+ 425.13699 200.3
[M]- 425.13809 200.3
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.