CID 135415610

Chembl114947

Structural Information

Molecular Formula

C₁₃H₂₁N₅O

SMILES

CCCCCCN1C(=NC2=C1N=C(NC2=O)N)CC

InChI

InChI=1S/C13H21N5O/c1-3-5-6-7-8-18-9(4-2)15-10-11(18)16-13(14)17-12(10)19/h3-8H2,1-2H3,(H3,14,16,17,19)

InChIKey

SFLXXXANGHTTIS-UHFFFAOYSA-N

Compound name

2-amino-8-ethyl-9-hexyl-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 263.17462 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]+	264.181896	163.9
[M+Na]+	286.163838	174.7
[M-H]-	262.167344	162.3
[M+NH4]+	281.208443	177.8
[M+K]+	302.137778	168.8
[M+H-H2O]+	246.171880	155.2
[M+HCOO]-	308.172821	183.1
[M+CH3COO]-	322.188471	199.3
[M+Na-2H]-	284.149286	167.3
[M]+	263.17407142	167.0
[M]-	263.17516858	167.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.