CID 491432

Chembl28074

Structural Information

Molecular Formula

C₁₆H₁₆N₄O

SMILES

C1COCCC1N2C=NC3=C(N=CN=C32)C4=CC=CC=C4

InChI

InChI=1S/C16H16N4O/c1-2-4-12(5-3-1)14-15-16(18-10-17-14)20(11-19-15)13-6-8-21-9-7-13/h1-5,10-11,13H,6-9H2

InChIKey

RCCUHVPXWXLXRM-UHFFFAOYSA-N

Compound name

9-(oxan-4-yl)-6-phenylpurine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 280.13242 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	281.13970	164.0
[M+Na]+	303.12164	172.3
[M-H]-	279.12514	169.6
[M+NH4]+	298.16624	175.1
[M+K]+	319.09558	167.5
[M+H-H2O]+	263.12968	152.3
[M+HCOO]-	325.13062	180.3
[M+CH3COO]-	339.14627	174.5
[M+Na-2H]-	301.10709	169.7
[M]+	280.13187	162.4
[M]-	280.13297	162.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.