CID 165413884

[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] hexadecanoate

Structural Information

Molecular Formula
C44H63N2O17P3
SMILES
CCCCCCCCCCCCCCCC(=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/C44H63N2O17P3/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-20-42(48)60-37-25-27-38(28-26-37)61-66(55,57-32-35-21-23-36(24-22-35)59-41(47)19-7-5-2)63-65(53,54)62-64(51,52)56-33-39-29-30-40(58-39)46-31-34(3)43(49)45-44(46)50/h21-31,39-40H,4-20,32-33H2,1-3H3,(H,51,52)(H,53,54)(H,45,49,50)/t39-,40+,66?/m0/s1
InChIKey
ALBMZVZTHLQJQZ-HVGXJPBYSA-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] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

984.334 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 985.34128 288.4
[M+Na]+ 1007.3232 295.9
[M-H]- 983.32672 291.5
[M+NH4]+ 1002.3678 290.5
[M+K]+ 1023.2972 280.7
[M+H-H2O]+ 967.33126 270.8
[M+HCOO]- 1029.3322 291.4
[M+CH3COO]- 1043.3479 316.0
[M+Na-2H]- 1005.3087 294.8
[M]+ 984.33345 291.5
[M]- 984.33455 291.5
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.