CID 475159

[(1r)-2-[2-amino-6-(dimethylamino)-7h-purin-9-yl]-1-methyl-ethoxy]methylphosphonic acid

Structural Information

Molecular Formula
C11H20N6O4P
SMILES
C[C@H](C[N+]1=CNC2=C1N=C(N=C2N(C)C)N)OCP(=O)(O)O
InChI
InChI=1S/C11H19N6O4P/c1-7(21-6-22(18,19)20)4-17-5-13-8-9(16(2)3)14-11(12)15-10(8)17/h5,7H,4,6H2,1-3H3,(H4,12,14,15,18,19,20)/p+1/t7-/m1/s1
InChIKey
JSBHIUJKQDKMBW-SSDOTTSWSA-O
Compound name
[(2R)-1-[2-amino-6-(dimethylamino)-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

331.12836 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.13564 172.4
[M+Na]+ 354.11758 178.9
[M-H]- 330.12108 169.3
[M+NH4]+ 349.16218 181.9
[M+K]+ 370.09152 171.7
[M+H-H2O]+ 314.12562 164.7
[M+HCOO]- 376.12656 193.3
[M+CH3COO]- 390.14221 203.2
[M+Na-2H]- 352.10303 177.3
[M]+ 331.12781 173.2
[M]- 331.12891 173.2
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.