CID 165413739

[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] pentadecanoate

Structural Information

Molecular Formula
C43H61N2O17P3
SMILES
CCCCCCCCCCCCCCC(=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/C43H61N2O17P3/c1-4-6-8-9-10-11-12-13-14-15-16-17-19-41(47)59-36-24-26-37(27-25-36)60-65(54,56-31-34-20-22-35(23-21-34)58-40(46)18-7-5-2)62-64(52,53)61-63(50,51)55-32-38-28-29-39(57-38)45-30-33(3)42(48)44-43(45)49/h20-30,38-39H,4-19,31-32H2,1-3H3,(H,50,51)(H,52,53)(H,44,48,49)/t38-,39+,65?/m0/s1
InChIKey
VKPISPSZEPMCCJ-KSHUQNMYSA-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] pentadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

970.3183 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 971.32558 285.3
[M+Na]+ 993.30752 292.8
[M-H]- 969.31102 288.4
[M+NH4]+ 988.35212 287.4
[M+K]+ 1009.2815 277.7
[M+H-H2O]+ 953.31556 267.8
[M+HCOO]- 1015.3165 288.4
[M+CH3COO]- 1029.3322 313.6
[M+Na-2H]- 991.29297 291.6
[M]+ 970.31775 288.3
[M]- 970.31885 288.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.