CID 505051

3-(dimethylcarbamoyl)-5-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzoic acid

Structural Information

Molecular Formula
C28H24N4O5
SMILES
CN(C)C(=O)C1=CC(=CC(=C1)N(CC2=CC3=CC=CC=C3C=C2)C(=O)CC(=O)C4=NC=CC=N4)C(=O)O
InChI
InChI=1S/C28H24N4O5/c1-31(2)27(35)21-13-22(28(36)37)15-23(14-21)32(25(34)16-24(33)26-29-10-5-11-30-26)17-18-8-9-19-6-3-4-7-20(19)12-18/h3-15H,16-17H2,1-2H3,(H,36,37)
InChIKey
AWCMIIPUGRZGIZ-UHFFFAOYSA-N
Compound name
3-(dimethylcarbamoyl)-5-[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

496.17468 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.18196 216.3
[M+Na]+ 519.16390 218.4
[M-H]- 495.16740 224.6
[M+NH4]+ 514.20850 219.4
[M+K]+ 535.13784 216.1
[M+H-H2O]+ 479.17194 203.5
[M+HCOO]- 541.17288 232.9
[M+CH3COO]- 555.18853 250.0
[M+Na-2H]- 517.14935 216.6
[M]+ 496.17413 218.9
[M]- 496.17523 218.9
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.