CID 163202107

[4-[[(4-decanoylphenyl)methoxy-[hydroxy-[hydroxy-[[5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxymethyl]phenyl] pentanoate

Structural Information

Molecular Formula
C39H53N2O16P3
SMILES
CCCCCCCCCC(=O)C1=CC=C(C=C1)COP(=O)(OCC2=CC=C(C=C2)OC(=O)CCCC)OP(=O)(O)OP(=O)(O)OCC3C=CC(O3)N4C=C(C(=O)NC4=O)C
InChI
InChI=1S/C39H53N2O16P3/c1-4-6-8-9-10-11-12-13-35(42)32-19-15-30(16-20-32)26-52-60(50,53-27-31-17-21-33(22-18-31)55-37(43)14-7-5-2)57-59(48,49)56-58(46,47)51-28-34-23-24-36(54-34)41-25-29(3)38(44)40-39(41)45/h15-25,34,36H,4-14,26-28H2,1-3H3,(H,46,47)(H,48,49)(H,40,44,45)
InChIKey
IKLSAISUHBDLOI-UHFFFAOYSA-N
Compound name
[4-[[(4-decanoylphenyl)methoxy-[hydroxy-[hydroxy-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]phenyl] pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

898.2608 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.26808 270.9
[M+Na]+ 921.25002 278.7
[M-H]- 897.25352 273.9
[M+NH4]+ 916.29462 273.2
[M+K]+ 937.22396 264.1
[M+H-H2O]+ 881.25806 253.6
[M+HCOO]- 943.25900 274.5
[M+CH3COO]- 957.27465 302.7
[M+Na-2H]- 919.23547 276.9
[M]+ 898.26025 274.7
[M]- 898.26135 274.7
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.