CID 475162

{(r)-[amino-(methyl-propyl-amino)-7h-purin-9-yl]-methyl-ethoxymethyl}-phosphonic acid

Structural Information

Molecular Formula
C13H24N6O4P
SMILES
CCCN(C)C1=NC(=NC2=C1NC=[N+]2C[C@@H](C)OCP(=O)(O)O)N
InChI
InChI=1S/C13H23N6O4P/c1-4-5-18(3)11-10-12(17-13(14)16-11)19(7-15-10)6-9(2)23-8-24(20,21)22/h7,9H,4-6,8H2,1-3H3,(H4,14,16,17,20,21,22)/p+1/t9-/m1/s1
InChIKey
WMKKVOVBKYBXGA-SECBINFHSA-O
Compound name
[(2R)-1-[2-amino-6-[methyl(propyl)amino]-7H-purin-9-ium-9-yl]propan-2-yl]oxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.15967 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.16695 181.5
[M+Na]+ 382.14889 187.0
[M-H]- 358.15239 178.0
[M+NH4]+ 377.19349 189.8
[M+K]+ 398.12283 179.5
[M+H-H2O]+ 342.15693 173.4
[M+HCOO]- 404.15787 201.7
[M+CH3COO]- 418.17352 209.1
[M+Na-2H]- 380.13434 185.5
[M]+ 359.15912 182.9
[M]- 359.16022 182.9
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.