CID 505076

N-(3-isobutyryl-phenyl)-n-naphthalen-2-ylmethyl-3-oxo-3-pyrimidin-2-yl-propionamide

Structural Information

Molecular Formula
C28H25N3O3
SMILES
CC(C)C(=O)C1=CC(=CC=C1)N(CC2=CC3=CC=CC=C3C=C2)C(=O)CC(=O)C4=NC=CC=N4
InChI
InChI=1S/C28H25N3O3/c1-19(2)27(34)23-9-5-10-24(16-23)31(26(33)17-25(32)28-29-13-6-14-30-28)18-20-11-12-21-7-3-4-8-22(21)15-20/h3-16,19H,17-18H2,1-2H3
InChIKey
HXYUMNMJCFBLFO-UHFFFAOYSA-N
Compound name
N-[3-(2-methylpropanoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.1896 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.19688 210.2
[M+Na]+ 474.17882 212.9
[M-H]- 450.18232 217.9
[M+NH4]+ 469.22342 215.5
[M+K]+ 490.15276 208.2
[M+H-H2O]+ 434.18686 197.2
[M+HCOO]- 496.18780 226.1
[M+CH3COO]- 510.20345 239.5
[M+Na-2H]- 472.16427 210.7
[M]+ 451.18905 211.4
[M]- 451.19015 211.4
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.