CID 163202333

[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] octadecanoate

Structural Information

Molecular Formula
C52H79N2O16P3
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC1=CC=C(C=C1)COP(=O)(OCC2=CC=C(C=C2)C(=O)CCCCCCCCC)OP(=O)(O)OP(=O)(O)OCC3C=CC(O3)N4C=C(C(=O)NC4=O)C
InChI
InChI=1S/C52H79N2O16P3/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-23-25-27-50(56)68-46-34-30-44(31-35-46)40-66-73(63,65-39-43-28-32-45(33-29-43)48(55)26-24-22-20-11-9-7-5-2)70-72(61,62)69-71(59,60)64-41-47-36-37-49(67-47)54-38-42(3)51(57)53-52(54)58/h28-38,47,49H,4-27,39-41H2,1-3H3,(H,59,60)(H,61,62)(H,53,57,58)
InChIKey
VNSYVPXUAXKVAR-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] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1080.4642 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1081.4715 310.8
[M+Na]+ 1103.4534 318.8
[M-H]- 1079.4569 313.9
[M+NH4]+ 1098.4980 312.9
[M+K]+ 1119.4274 302.3
[M+H-H2O]+ 1063.4615 292.5
[M+HCOO]- 1125.4624 313.3
[M+CH3COO]- 1139.4781 333.3
[M+Na-2H]- 1101.4389 318.0
[M]+ 1080.4637 315.1
[M]- 1080.4647 315.1
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.