CID 135433410

9-(4-hydroxybutyl)guanine

Structural Information

Molecular Formula
C9H13N5O2
SMILES
C1=NC2=C(N1CCCCO)N=C(NC2=O)N
InChI
InChI=1S/C9H13N5O2/c10-9-12-7-6(8(16)13-9)11-5-14(7)3-1-2-4-15/h5,15H,1-4H2,(H3,10,12,13,16)
InChIKey
DVQJDXCYEPGOCF-UHFFFAOYSA-N
Compound name
2-amino-9-(4-hydroxybutyl)-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

148
Patents

223.10692 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.11420 148.2
[M+Na]+ 246.09614 159.2
[M-H]- 222.09964 145.6
[M+NH4]+ 241.14074 162.7
[M+K]+ 262.07008 154.1
[M+H-H2O]+ 206.10418 140.1
[M+HCOO]- 268.10512 167.5
[M+CH3COO]- 282.12077 186.0
[M+Na-2H]- 244.08159 154.2
[M]+ 223.10637 149.1
[M]- 223.10747 149.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe