CID 135415590

9-octylguanine

Structural Information

Molecular Formula

C₁₃H₂₁N₅O

SMILES

CCCCCCCCN1C=NC2=C1N=C(NC2=O)N

InChI

InChI=1S/C13H21N5O/c1-2-3-4-5-6-7-8-18-9-15-10-11(18)16-13(14)17-12(10)19/h9H,2-8H2,1H3,(H3,14,16,17,19)

InChIKey

SUYNQYKGZRQODH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 263.17462 Da
Monoisotopic Mass: 2.2
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]+	264.18190	162.9
[M+Na]+	286.16384	172.7
[M-H]-	262.16734	160.9
[M+NH4]+	281.20844	176.5
[M+K]+	302.13778	167.0
[M+H-H2O]+	246.17188	153.9
[M+HCOO]-	308.17282	182.2
[M+CH3COO]-	322.18847	198.1
[M+Na-2H]-	284.14929	167.2
[M]+	263.17407	165.6
[M]-	263.17517	165.6

Literature stripe

literature stripe

Patent stripe

patents stripe