CID 6475427

[2-(6-amino-purin-9-yl)-vinyl]-phosphonic acid diethyl ester

Structural Information

Molecular Formula
C11H16N5O3P
SMILES
CCOP(=O)(/C=C\N1C=NC2=C(N=CN=C21)N)OCC
InChI
InChI=1S/C11H16N5O3P/c1-3-18-20(17,19-4-2)6-5-16-8-15-9-10(12)13-7-14-11(9)16/h5-8H,3-4H2,1-2H3,(H2,12,13,14)/b6-5-
InChIKey
OINJDTAKENWHHX-WAYWQWQTSA-N
Compound name
9-[(Z)-2-diethoxyphosphorylethenyl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.0991 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.10638 168.6
[M+Na]+ 320.08832 177.7
[M-H]- 296.09182 166.9
[M+NH4]+ 315.13292 181.3
[M+K]+ 336.06226 174.8
[M+H-H2O]+ 280.09636 157.3
[M+HCOO]- 342.09730 193.6
[M+CH3COO]- 356.11295 203.4
[M+Na-2H]- 318.07377 172.1
[M]+ 297.09855 173.9
[M]- 297.09965 173.9
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.