CID 475158

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

Structural Information

Molecular Formula
C9H16N6O4P
SMILES
C[C@H](C[N+]1=CNC2=C(N=C(N=C21)N)N)OCP(=O)(O)O
InChI
InChI=1S/C9H15N6O4P/c1-5(19-4-20(16,17)18)2-15-3-12-6-7(10)13-9(11)14-8(6)15/h3,5H,2,4H2,1H3,(H6,10,11,13,14,16,17,18)/p+1/t5-/m1/s1
InChIKey
IPXNCFMMLLXBDX-RXMQYKEDSA-O
Compound name
[(2R)-1-(2,6-diamino-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

303.09708 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.10436 164.1
[M+Na]+ 326.08630 171.3
[M-H]- 302.08980 159.4
[M+NH4]+ 321.13090 173.7
[M+K]+ 342.06024 162.9
[M+H-H2O]+ 286.09434 156.8
[M+HCOO]- 348.09528 184.4
[M+CH3COO]- 362.11093 193.8
[M+Na-2H]- 324.07175 169.5
[M]+ 303.09653 162.0
[M]- 303.09763 162.0
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.