CID 165414127

[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-pentanoyloxyphenyl)methoxy]phosphoryl]oxyphenyl] octadecanoate

Structural Information

Molecular Formula
C46H67N2O17P3
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC1=CC=C(C=C1)OP(=O)(OCC2=CC=C(C=C2)OC(=O)CCCC)OP(=O)(O)OP(=O)(O)OC[C@@H]3C=C[C@@H](O3)N4C=C(C(=O)NC4=O)C
InChI
InChI=1S/C46H67N2O17P3/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-44(50)62-39-27-29-40(30-28-39)63-68(57,59-34-37-23-25-38(26-24-37)61-43(49)21-7-5-2)65-67(55,56)64-66(53,54)58-35-41-31-32-42(60-41)48-33-36(3)45(51)47-46(48)52/h23-33,41-42H,4-22,34-35H2,1-3H3,(H,53,54)(H,55,56)(H,47,51,52)/t41-,42+,68?/m0/s1
InChIKey
IJWUVDWXLUVKAF-OHTQJIBCSA-N
Compound name
[4-[[hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxyphenyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1012.36523 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1013.3725 294.5
[M+Na]+ 1035.3544 302.1
[M-H]- 1011.3580 297.6
[M+NH4]+ 1030.3991 296.6
[M+K]+ 1051.3284 286.6
[M+H-H2O]+ 995.36249 276.8
[M+HCOO]- 1057.3634 297.4
[M+CH3COO]- 1071.3791 320.6
[M+Na-2H]- 1033.3399 301.1
[M]+ 1012.3647 297.7
[M]- 1012.3658 297.7
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.