CID 135410376

Chembl26432

Structural Information

Molecular Formula
C10H14N5O5P
SMILES
C1=NC2=C(N1CC(CO)/C=C/P(=O)(O)O)N=C(NC2=O)N
InChI
InChI=1S/C10H14N5O5P/c11-10-13-8-7(9(17)14-10)12-5-15(8)3-6(4-16)1-2-21(18,19)20/h1-2,5-6,16H,3-4H2,(H2,18,19,20)(H3,11,13,14,17)/b2-1+
InChIKey
QHIRJMVRTTVOFP-OWOJBTEDSA-N
Compound name
[(E)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybut-1-enyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

315.07324 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.08052 170.9
[M+Na]+ 338.06246 178.8
[M-H]- 314.06596 164.7
[M+NH4]+ 333.10706 180.0
[M+K]+ 354.03640 174.5
[M+H-H2O]+ 298.07050 161.2
[M+HCOO]- 360.07144 189.7
[M+CH3COO]- 374.08709 197.7
[M+Na-2H]- 336.04791 171.8
[M]+ 315.07269 170.3
[M]- 315.07379 170.3
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.