CID 5272818

2-[6-(1-piperidyl)purin-9-yl]ethoxymethylphosphonic acid

Structural Information

Molecular Formula
C13H20N5O4P
SMILES
C1CCN(CC1)C2=NC=NC3=C2N=CN3CCOCP(=O)(O)O
InChI
InChI=1S/C13H20N5O4P/c19-23(20,21)10-22-7-6-18-9-16-11-12(14-8-15-13(11)18)17-4-2-1-3-5-17/h8-9H,1-7,10H2,(H2,19,20,21)
InChIKey
UIMNAOZOTXTRCK-UHFFFAOYSA-N
Compound name
2-(6-piperidin-1-ylpurin-9-yl)ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

341.1253 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.13258 179.0
[M+Na]+ 364.11452 184.5
[M-H]- 340.11802 175.9
[M+NH4]+ 359.15912 186.7
[M+K]+ 380.08846 181.0
[M+H-H2O]+ 324.12256 166.3
[M+HCOO]- 386.12350 195.3
[M+CH3COO]- 400.13915 203.9
[M+Na-2H]- 362.09997 180.2
[M]+ 341.12475 178.5
[M]- 341.12585 178.5
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.