CID 135446845

9-(4-phosphonobutoxy)guanine

Structural Information

Molecular Formula
C9H14N5O5P
SMILES
C1=NC2=C(N1OCCCCP(=O)(O)O)N=C(NC2=O)N
InChI
InChI=1S/C9H14N5O5P/c10-9-12-7-6(8(15)13-9)11-5-14(7)19-3-1-2-4-20(16,17)18/h5H,1-4H2,(H2,16,17,18)(H3,10,12,13,15)
InChIKey
IHBGKPDUCYFJRK-UHFFFAOYSA-N
Compound name
4-[(2-amino-6-oxo-1H-purin-9-yl)oxy]butylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

303.07324 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.08052 166.1
[M+Na]+ 326.06246 174.8
[M-H]- 302.06596 161.1
[M+NH4]+ 321.10706 176.4
[M+K]+ 342.03640 171.4
[M+H-H2O]+ 286.07050 155.9
[M+HCOO]- 348.07144 187.5
[M+CH3COO]- 362.08709 197.3
[M+Na-2H]- 324.04791 169.1
[M]+ 303.07269 168.3
[M]- 303.07379 168.3
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

patents stripe