CID 165413934

[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-propanoyloxyphenyl)methoxy]phosphoryl]oxyphenyl] pentadecanoate

Structural Information

Molecular Formula
C41H57N2O17P3
SMILES
CCCCCCCCCCCCCCC(=O)OC1=CC=C(C=C1)OP(=O)(OCC2=CC=C(C=C2)OC(=O)CC)OP(=O)(O)OP(=O)(O)OC[C@@H]3C=C[C@@H](O3)N4C=C(C(=O)NC4=O)C
InChI
InChI=1S/C41H57N2O17P3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-39(45)57-34-22-24-35(25-23-34)58-63(52,54-29-32-18-20-33(21-19-32)56-38(44)5-2)60-62(50,51)59-61(48,49)53-30-36-26-27-37(55-36)43-28-31(3)40(46)42-41(43)47/h18-28,36-37H,4-17,29-30H2,1-3H3,(H,48,49)(H,50,51)(H,42,46,47)/t36-,37+,63?/m0/s1
InChIKey
ZZOVVFPUAHADNL-KZBPJHOBSA-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-propanoyloxyphenyl)methoxy]phosphoryl]oxyphenyl] pentadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

942.287 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.29428 279.1
[M+Na]+ 965.27622 286.6
[M-H]- 941.27972 282.2
[M+NH4]+ 960.32082 281.2
[M+K]+ 981.25016 271.8
[M+H-H2O]+ 925.28426 261.8
[M+HCOO]- 987.28520 282.4
[M+CH3COO]- 1001.3009 308.9
[M+Na-2H]- 963.26167 285.2
[M]+ 942.28645 282.1
[M]- 942.28755 282.1
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.