CID 135499549

Chembl54579

Structural Information

Molecular Formula
C11H14N5O4P
SMILES
C=C(CCN1C=NC2=C1N=C(NC2=O)N)/C=C/P(=O)(O)O
InChI
InChI=1S/C11H14N5O4P/c1-7(3-5-21(18,19)20)2-4-16-6-13-8-9(16)14-11(12)15-10(8)17/h3,5-6H,1-2,4H2,(H2,18,19,20)(H3,12,14,15,17)/b5-3+
InChIKey
PVTJDVWFBTXJIW-HWKANZROSA-N
Compound name
[(E)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-methylidenepent-1-enyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

311.07834 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.08562 172.0
[M+Na]+ 334.06756 180.5
[M-H]- 310.07106 166.9
[M+NH4]+ 329.11216 182.0
[M+K]+ 350.04150 175.4
[M+H-H2O]+ 294.07560 162.1
[M+HCOO]- 356.07654 192.0
[M+CH3COO]- 370.09219 199.5
[M+Na-2H]- 332.05301 172.5
[M]+ 311.07779 171.5
[M]- 311.07889 171.5
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

patents stripe