CID 163201900

[hydroxy-[hydroxy-[[5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxy-phosphoryl] (4-nonanoylphenyl)methyl [4-(2-oxodecyl)phenyl]methyl phosphate

Structural Information

Molecular Formula
C43H61N2O15P3
SMILES
CCCCCCCCC(=O)CC1=CC=C(C=C1)COP(=O)(OCC2=CC=C(C=C2)C(=O)CCCCCCCC)OP(=O)(O)OP(=O)(O)OCC3C=CC(O3)N4C=C(C(=O)NC4=O)C
InChI
InChI=1S/C43H61N2O15P3/c1-4-6-8-10-12-14-16-38(46)28-34-18-20-35(21-19-34)30-56-63(54,57-31-36-22-24-37(25-23-36)40(47)17-15-13-11-9-7-5-2)60-62(52,53)59-61(50,51)55-32-39-26-27-41(58-39)45-29-33(3)42(48)44-43(45)49/h18-27,29,39,41H,4-17,28,30-32H2,1-3H3,(H,50,51)(H,52,53)(H,44,48,49)
InChIKey
JUCMXMKFCLEGAT-UHFFFAOYSA-N
Compound name
[hydroxy-[hydroxy-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl] (4-nonanoylphenyl)methyl [4-(2-oxodecyl)phenyl]methyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

938.3285 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 939.33578 281.3
[M+Na]+ 961.31772 289.5
[M-H]- 937.32122 284.3
[M+NH4]+ 956.36232 283.7
[M+K]+ 977.29166 274.3
[M+H-H2O]+ 921.32576 263.6
[M+HCOO]- 983.32670 284.7
[M+CH3COO]- 997.34235 311.1
[M+Na-2H]- 959.30317 287.8
[M]+ 938.32795 286.2
[M]- 938.32905 286.2
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

No patent data available for this compound.