CID 135415593

Chembl114171

Structural Information

Molecular Formula

C₁₁H₁₇N₅O₂

SMILES

C1=NC2=C(N1CCCCCCO)N=C(NC2=O)N

InChI

InChI=1S/C11H17N5O2/c12-11-14-9-8(10(18)15-11)13-7-16(9)5-3-1-2-4-6-17/h7,17H,1-6H2,(H3,12,14,15,18)

InChIKey

NFTWYTZTYFBJFV-UHFFFAOYSA-N

Compound name

2-amino-9-(6-hydroxyhexyl)-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 251.13823 Da
Monoisotopic Mass: -0.4
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]+	252.14551	156.9
[M+Na]+	274.12745	167.0
[M-H]-	250.13095	153.9
[M+NH4]+	269.17205	170.2
[M+K]+	290.10139	161.5
[M+H-H2O]+	234.13549	148.4
[M+HCOO]-	296.13643	175.5
[M+CH3COO]-	310.15208	192.0
[M+Na-2H]-	272.11290	161.9
[M]+	251.13768	158.5
[M]-	251.13878	158.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.