CID 165414188

O5-[4-[[hydroxy-[hydroxy-[[(2s,5r)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxy-phosphoryl]oxy-[(4-pentadecanoyloxyphenyl)methoxy]phosphoryl]oxyphenyl] o1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl] pentanedioate

Structural Information

Molecular Formula
C50H73N2O22P3
SMILES
CCCCCCCCCCCCCCC(=O)OC1=CC=C(C=C1)COP(=O)(OC2=CC=C(C=C2)OC(=O)CCCC(=O)OCCOCCOCCOC)OP(=O)(O)OP(=O)(O)OC[C@@H]3C=C[C@@H](O3)N4C=C(C(=O)NC4=O)C
InChI
InChI=1S/C50H73N2O22P3/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-47(54)70-41-22-20-40(21-23-41)37-68-77(62,74-76(60,61)73-75(58,59)67-38-44-28-29-45(69-44)52-36-39(2)49(56)51-50(52)57)72-43-26-24-42(25-27-43)71-48(55)19-16-18-46(53)66-35-34-65-33-32-64-31-30-63-3/h20-29,36,44-45H,4-19,30-35,37-38H2,1-3H3,(H,58,59)(H,60,61)(H,51,56,57)/t44-,45+,77?/m0/s1
InChIKey
FORXTKQNWHMOBB-OUFIRDIYSA-N
Compound name
5-O-[4-[[hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-[(4-pentadecanoyloxyphenyl)methoxy]phosphoryl]oxyphenyl] 1-O-[2-[2-(2-methoxyethoxy)ethoxy]ethyl] pentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1146.3868 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1147.3941 313.1
[M+Na]+ 1169.3760 318.6
[M-H]- 1145.3795 317.2
[M+NH4]+ 1164.4206 314.5
[M+K]+ 1185.3500 302.9
[M+H-H2O]+ 1129.3841 295.5
[M+HCOO]- 1191.3850 314.9
[M+CH3COO]- 1205.4007 336.5
[M+Na-2H]- 1167.3615 320.9
[M]+ 1146.3863 313.6
[M]- 1146.3873 313.6
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.