CID 163202277

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

Structural Information

Molecular Formula
C60H95N2O16P3
SMILES
CCCCCCCCCCCCCCCCCC(=O)C1=CC=C(C=C1)COP(=O)(OCC2=CC=C(C=C2)OC(=O)CCCCCCCCCCCCCCCCC)OP(=O)(O)OP(=O)(O)OCC3C=CC(O3)N4C=C(C(=O)NC4=O)C
InChI
InChI=1S/C60H95N2O16P3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-56(63)53-40-36-51(37-41-53)47-73-81(71,78-80(69,70)77-79(67,68)72-49-55-44-45-57(75-55)62-46-50(3)59(65)61-60(62)66)74-48-52-38-42-54(43-39-52)76-58(64)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36-46,55,57H,4-35,47-49H2,1-3H3,(H,67,68)(H,69,70)(H,61,65,66)
InChIKey
DBIZKIAWHMEQIL-UHFFFAOYSA-N
Compound name
[4-[[[hydroxy-[hydroxy-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-[(4-octadecanoylphenyl)methoxy]phosphoryl]oxymethyl]phenyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1192.5895 Da
Monoisotopic Mass

16.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1193.5968 334.6
[M+Na]+ 1215.5787 342.6
[M-H]- 1191.5822 337.7
[M+NH4]+ 1210.6233 336.5
[M+K]+ 1231.5527 325.1
[M+H-H2O]+ 1175.5868 315.7
[M+HCOO]- 1237.5877 336.4
[M+CH3COO]- 1251.6034 350.7
[M+Na-2H]- 1213.5642 342.5
[M]+ 1192.5890 339.1
[M]- 1192.5900 339.1
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.