CID 5274132

Phetddutp

Structural Information

Molecular Formula
C17H23N2O13P3
SMILES
C1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=C(C(=O)NC2=O)CCC3=CC=CC=C3
InChI
InChI=1S/C17H23N2O13P3/c20-16-13(7-6-12-4-2-1-3-5-12)10-19(17(21)18-16)15-9-8-14(30-15)11-29-34(25,26)32-35(27,28)31-33(22,23)24/h1-5,10,14-15H,6-9,11H2,(H,25,26)(H,27,28)(H,18,20,21)(H2,22,23,24)/t14-,15+/m0/s1
InChIKey
LURNWERXJAIUOX-LSDHHAIUSA-N
Compound name
[[(2S,5R)-5-[2,4-dioxo-5-(2-phenylethyl)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.0413 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.04858 209.9
[M+Na]+ 579.03052 209.1
[M-H]- 555.03402 207.8
[M+NH4]+ 574.07512 207.9
[M+K]+ 595.00446 212.9
[M+H-H2O]+ 539.03856 194.4
[M+HCOO]- 601.03950 232.8
[M+CH3COO]- 615.05515 236.0
[M+Na-2H]- 577.01597 206.7
[M]+ 556.04075 212.0
[M]- 556.04185 212.0
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.