CID 505021

N-butyl-3-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide

Structural Information

Molecular Formula
C29H28N4O3
SMILES
CCCCNC(=O)C1=CC(=CC=C1)N(CC2=CC3=CC=CC=C3C=C2)C(=O)CC(=O)C4=NC=CC=N4
InChI
InChI=1S/C29H28N4O3/c1-2-3-14-32-29(36)24-10-6-11-25(18-24)33(27(35)19-26(34)28-30-15-7-16-31-28)20-21-12-13-22-8-4-5-9-23(22)17-21/h4-13,15-18H,2-3,14,19-20H2,1H3,(H,32,36)
InChIKey
YHNICMJVSYGBLG-UHFFFAOYSA-N
Compound name
N-butyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.21616 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.22344 217.8
[M+Na]+ 503.20538 219.5
[M-H]- 479.20888 225.2
[M+NH4]+ 498.24998 221.7
[M+K]+ 519.17932 214.3
[M+H-H2O]+ 463.21342 204.2
[M+HCOO]- 525.21436 235.5
[M+CH3COO]- 539.23001 245.9
[M+Na-2H]- 501.19083 219.8
[M]+ 480.21561 219.2
[M]- 480.21671 219.2
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.