CID 225229

Chembl281811

Structural Information

Molecular Formula

C₁₄H₂₀N₄O₂

SMILES

CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C3CCCCC3

InChI

InChI=1S/C14H20N4O2/c1-16-10-12(17(2)14(20)18(3)13(10)19)15-11(16)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3

InChIKey

HJRNYGSEKWPIMR-UHFFFAOYSA-N

Compound name

8-cyclohexyl-1,3,7-trimethylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 24
Patents: 276.15863 Da
Monoisotopic Mass: 2.1
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]+	277.16591	165.4
[M+Na]+	299.14785	177.2
[M-H]-	275.15135	168.8
[M+NH4]+	294.19245	179.7
[M+K]+	315.12179	172.1
[M+H-H2O]+	259.15589	156.1
[M+HCOO]-	321.15683	182.6
[M+CH3COO]-	335.17248	177.0
[M+Na-2H]-	297.13330	166.8
[M]+	276.15808	167.0
[M]-	276.15918	167.0

Literature stripe

literature stripe

Patent stripe

patents stripe