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

literature stripe

Patent stripe

patents stripe