CID 505018

N-[3-(1-hydroxy-2-methyl-propyl)-phenyl]-n-naphthalen-2-ylmethyl-3-oxo-3-pyrimidin-2-yl-propionamide

Structural Information

Molecular Formula
C28H27N3O3
SMILES
CC(C)C(C1=CC(=CC=C1)N(CC2=CC3=CC=CC=C3C=C2)C(=O)CC(=O)C4=NC=CC=N4)O
InChI
InChI=1S/C28H27N3O3/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/h3-16,19,27,34H,17-18H2,1-2H3
InChIKey
XHNAIMXBDPNIOK-UHFFFAOYSA-N
Compound name
N-[3-(1-hydroxy-2-methylpropyl)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

453.20523 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.21251 210.6
[M+Na]+ 476.19445 212.5
[M-H]- 452.19795 217.0
[M+NH4]+ 471.23905 215.2
[M+K]+ 492.16839 207.8
[M+H-H2O]+ 436.20249 198.0
[M+HCOO]- 498.20343 224.9
[M+CH3COO]- 512.21908 238.0
[M+Na-2H]- 474.17990 210.8
[M]+ 453.20468 210.8
[M]- 453.20578 210.8
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.