CID 476086

N6-piperidino-9-(2-phosphonylmethoxyethyl)-2,6-diaminopurine

Structural Information

Molecular Formula
C13H21N6O4P
SMILES
C1CCN(CC1)C2=NC(=NC3=C2N=CN3CCOCP(=O)(O)O)N
InChI
InChI=1S/C13H21N6O4P/c14-13-16-11(18-4-2-1-3-5-18)10-12(17-13)19(8-15-10)6-7-23-9-24(20,21)22/h8H,1-7,9H2,(H2,14,16,17)(H2,20,21,22)
InChIKey
XKWNHBKBFFCWRG-UHFFFAOYSA-N
Compound name
2-(2-amino-6-piperidin-1-ylpurin-9-yl)ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.1362 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.14348 181.8
[M+Na]+ 379.12542 187.2
[M-H]- 355.12892 178.7
[M+NH4]+ 374.17002 188.6
[M+K]+ 395.09936 183.6
[M+H-H2O]+ 339.13346 169.3
[M+HCOO]- 401.13440 198.6
[M+CH3COO]- 415.15005 210.0
[M+Na-2H]- 377.11087 182.5
[M]+ 356.13565 180.2
[M]- 356.13675 180.2
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.