CID 102123104

Ns00117119

Structural Information

Molecular Formula

C₁₅H₂₂N₄O₂

SMILES

CC1=NC2=C(N1C)C(=O)N(C(=O)N2CC3CCCCC3)C

InChI

InChI=1S/C15H22N4O2/c1-10-16-13-12(17(10)2)14(20)18(3)15(21)19(13)9-11-7-5-4-6-8-11/h11H,4-9H2,1-3H3

InChIKey

ARGFHYICTJBMFD-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 290.1743 Da
Monoisotopic Mass: 2.3
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]+	291.181576	169.9
[M+Na]+	313.163518	181.2
[M-H]-	289.167024	173.1
[M+NH4]+	308.208123	183.6
[M+K]+	329.137458	175.9
[M+H-H2O]+	273.171560	160.3
[M+HCOO]-	335.172501	186.7
[M+CH3COO]-	349.188151	204.1
[M+Na-2H]-	311.148966	170.7
[M]+	290.17375142	171.8
[M]-	290.17484858	171.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.