CID 135483978

Chembl27200

Structural Information

Molecular Formula
C10H12N5O4P
SMILES
C=C(CN1C=NC2=C1N=C(NC2=O)N)/C=C/P(=O)(O)O
InChI
InChI=1S/C10H12N5O4P/c1-6(2-3-20(17,18)19)4-15-5-12-7-8(15)13-10(11)14-9(7)16/h2-3,5H,1,4H2,(H2,17,18,19)(H3,11,13,14,16)/b3-2+
InChIKey
SAQRMMZGZJVNTP-NSCUHMNNSA-N
Compound name
[(1E)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]buta-1,3-dienyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.06268 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.06996 167.6
[M+Na]+ 320.05190 176.6
[M-H]- 296.05540 162.6
[M+NH4]+ 315.09650 178.1
[M+K]+ 336.02584 171.7
[M+H-H2O]+ 280.05994 157.8
[M+HCOO]- 342.06088 187.9
[M+CH3COO]- 356.07653 196.5
[M+Na-2H]- 318.03735 168.6
[M]+ 297.06213 166.8
[M]- 297.06323 166.8
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

No patent data available for this compound.