CID 49768534

4-(4-methoxybenzyl)-6-(1-octanoylpiperidin-4-yl)pyrimidin-2-amine

Structural Information

Molecular Formula
C25H36N4O2
SMILES
COC1=CC=C(C=C1)CC2=CC(=NC(=N2)N)C3CCN(CC3)CCCCCCCC=O
InChI
InChI=1S/C25H36N4O2/c1-31-23-10-8-20(9-11-23)18-22-19-24(28-25(26)27-22)21-12-15-29(16-13-21)14-6-4-2-3-5-7-17-30/h8-11,17,19,21H,2-7,12-16,18H2,1H3,(H2,26,27,28)
InChIKey
DOUMSWLGWMFAEX-UHFFFAOYSA-N
Compound name
8-[4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]octanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.2838 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.29108 209.9
[M+Na]+ 447.27302 212.6
[M-H]- 423.27652 213.0
[M+NH4]+ 442.31762 214.6
[M+K]+ 463.24696 205.6
[M+H-H2O]+ 407.28106 196.6
[M+HCOO]- 469.28200 224.2
[M+CH3COO]- 483.29765 232.0
[M+Na-2H]- 445.25847 208.3
[M]+ 424.28325 209.1
[M]- 424.28435 209.1
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.