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

1
Patents

263.17462 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.