CID 154699612

Ns00117368

Structural Information

Molecular Formula

C₁₅H₂₂N₄O₃

SMILES

CC1=NC2=C(N1CO)C(=O)N(C(=O)N2CC3CCCCC3)C

InChI

InChI=1S/C15H22N4O3/c1-10-16-13-12(19(10)9-20)14(21)17(2)15(22)18(13)8-11-6-4-3-5-7-11/h11,20H,3-9H2,1-2H3

InChIKey

GGSFCOBRZLNYNO-UHFFFAOYSA-N

Compound name

3-(cyclohexylmethyl)-7-(hydroxymethyl)-1,8-dimethylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 306.1692 Da
Monoisotopic Mass: 1.7
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]+	307.176476	173.2
[M+Na]+	329.158418	183.8
[M-H]-	305.161924	175.1
[M+NH4]+	324.203023	185.5
[M+K]+	345.132358	178.4
[M+H-H2O]+	289.166460	163.9
[M+HCOO]-	351.167401	188.7
[M+CH3COO]-	365.183051	204.0
[M+Na-2H]-	327.143866	173.8
[M]+	306.16865142	174.7
[M]-	306.16974858	174.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.