CID 5274131

Stdutp

Structural Information

Molecular Formula
C17H21N2O14P3
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/C3=CC=CC=C3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C17H21N2O14P3/c20-13-8-15(31-14(13)10-30-35(26,27)33-36(28,29)32-34(23,24)25)19-9-12(16(21)18-17(19)22)7-6-11-4-2-1-3-5-11/h1-7,9,13-15,20H,8,10H2,(H,26,27)(H,28,29)(H,18,21,22)(H2,23,24,25)/b7-6+/t13-,14+,15+/m0/s1
InChIKey
JGXWEQWLNLAUOI-XIKIYNFVSA-N
Compound name
[[(2R,3S,5R)-5-[2,4-dioxo-5-[(E)-2-phenylethenyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.02057 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.02785 204.8
[M+Na]+ 593.00979 210.6
[M-H]- 569.01329 203.4
[M+NH4]+ 588.05439 205.6
[M+K]+ 608.98373 202.8
[M+H-H2O]+ 553.01783 189.8
[M+HCOO]- 615.01877 208.3
[M+CH3COO]- 629.03442 237.2
[M+Na-2H]- 590.99524 206.7
[M]+ 570.02002 197.5
[M]- 570.02112 197.5
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

No patent data available for this compound.