CID 165413916

[4-[(4-heptanoyloxyphenyl)methoxy-[hydroxy-[hydroxy-[[(2s,5r)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxyphenyl] pentadecanoate

Structural Information

Molecular Formula
C45H65N2O17P3
SMILES
CCCCCCCCCCCCCCC(=O)OC1=CC=C(C=C1)OP(=O)(OCC2=CC=C(C=C2)OC(=O)CCCCCC)OP(=O)(O)OP(=O)(O)OC[C@@H]3C=C[C@@H](O3)N4C=C(C(=O)NC4=O)C
InChI
InChI=1S/C45H65N2O17P3/c1-4-6-8-10-11-12-13-14-15-16-17-19-21-43(49)61-38-26-28-39(29-27-38)62-67(56,58-33-36-22-24-37(25-23-36)60-42(48)20-18-9-7-5-2)64-66(54,55)63-65(52,53)57-34-40-30-31-41(59-40)47-32-35(3)44(50)46-45(47)51/h22-32,40-41H,4-21,33-34H2,1-3H3,(H,52,53)(H,54,55)(H,46,50,51)/t40-,41+,67?/m0/s1
InChIKey
MVXNKVPMMJILST-RPRBYJACSA-N
Compound name
[4-[(4-heptanoyloxyphenyl)methoxy-[hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphenyl] pentadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

998.3496 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 999.35688 291.5
[M+Na]+ 1021.3388 299.0
[M-H]- 997.34232 294.6
[M+NH4]+ 1016.3834 293.5
[M+K]+ 1037.3128 283.6
[M+H-H2O]+ 981.34686 273.8
[M+HCOO]- 1043.3478 294.4
[M+CH3COO]- 1057.3635 318.3
[M+Na-2H]- 1019.3243 297.9
[M]+ 998.34905 294.6
[M]- 998.35015 294.6
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.