CID 72254

Hpmpdap

Structural Information

Molecular Formula
C9H15N6O5P
SMILES
C1=NC2=C(N=C(N=C2N1C[C@@H](CO)OCP(=O)(O)O)N)N
InChI
InChI=1S/C9H15N6O5P/c10-7-6-8(14-9(11)13-7)15(3-12-6)1-5(2-16)20-4-21(17,18)19/h3,5,16H,1-2,4H2,(H2,17,18,19)(H4,10,11,13,14)/t5-/m0/s1
InChIKey
XGTJCNSZEASLLL-YFKPBYRVSA-N
Compound name
[(2S)-1-(2,6-diaminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

399
Patents

318.08417 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.09145 168.5
[M+Na]+ 341.07339 175.6
[M-H]- 317.07689 163.3
[M+NH4]+ 336.11799 177.6
[M+K]+ 357.04733 173.5
[M+H-H2O]+ 301.08143 158.2
[M+HCOO]- 363.08237 189.2
[M+CH3COO]- 377.09802 204.1
[M+Na-2H]- 339.05884 170.4
[M]+ 318.08362 169.1
[M]- 318.08472 169.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe