CID 135415589

Chembl117690

Structural Information

Molecular Formula

C₁₂H₁₉N₅O

SMILES

CCCCCCCN1C=NC2=C1N=C(NC2=O)N

InChI

InChI=1S/C12H19N5O/c1-2-3-4-5-6-7-17-8-14-9-10(17)15-12(13)16-11(9)18/h8H,2-7H2,1H3,(H3,13,15,16,18)

InChIKey

GNPBLDZHSHZSMN-UHFFFAOYSA-N

Compound name

2-amino-9-heptyl-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 11
Patents: 249.15897 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]+	250.16625	158.5
[M+Na]+	272.14819	168.8
[M-H]-	248.15169	156.7
[M+NH4]+	267.19279	172.8
[M+K]+	288.12213	163.3
[M+H-H2O]+	232.15623	149.7
[M+HCOO]-	294.15717	178.1
[M+CH3COO]-	308.17282	195.1
[M+Na-2H]-	270.13364	163.3
[M]+	249.15842	160.9
[M]-	249.15952	160.9

Literature stripe

literature stripe

Patent stripe

patents stripe