CID 163201883

[4-[[[hydroxy-[hydroxy-[[5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxy-phosphoryl]oxy-[(4-octadecanoylphenyl)methoxy]phosphoryl]oxymethyl]phenyl] heptanoate

Structural Information

Molecular Formula
C49H73N2O16P3
SMILES
CCCCCCCCCCCCCCCCCC(=O)C1=CC=C(C=C1)COP(=O)(OCC2=CC=C(C=C2)OC(=O)CCCCCC)OP(=O)(O)OP(=O)(O)OCC3C=CC(O3)N4C=C(C(=O)NC4=O)C
InChI
InChI=1S/C49H73N2O16P3/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-21-23-45(52)42-29-25-40(26-30-42)36-62-70(60,63-37-41-27-31-43(32-28-41)65-47(53)24-22-9-7-5-2)67-69(58,59)66-68(56,57)61-38-44-33-34-46(64-44)51-35-39(3)48(54)50-49(51)55/h25-35,44,46H,4-24,36-38H2,1-3H3,(H,56,57)(H,58,59)(H,50,54,55)
InChIKey
IBCAOHCJZRKEKU-UHFFFAOYSA-N
Compound name
[4-[[[hydroxy-[hydroxy-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-[(4-octadecanoylphenyl)methoxy]phosphoryl]oxymethyl]phenyl] heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1038.4172 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1039.4245 301.7
[M+Na]+ 1061.4064 309.6
[M-H]- 1037.4099 304.8
[M+NH4]+ 1056.4510 303.8
[M+K]+ 1077.3804 293.6
[M+H-H2O]+ 1021.4145 283.6
[M+HCOO]- 1083.4154 304.5
[M+CH3COO]- 1097.4311 326.4
[M+Na-2H]- 1059.3919 308.6
[M]+ 1038.4167 305.9
[M]- 1038.4177 305.9
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.