CID 163201901

[hydroxy-[hydroxy-[[5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxy-phosphoryl] [4-(2-oxononadecyl)phenyl]methyl (4-pentanoylphenyl)methyl phosphate

Structural Information

Molecular Formula
C48H71N2O15P3
SMILES
CCCCCCCCCCCCCCCCCC(=O)CC1=CC=C(C=C1)COP(=O)(OCC2=CC=C(C=C2)C(=O)CCCC)OP(=O)(O)OP(=O)(O)OCC3C=CC(O3)N4C=C(C(=O)NC4=O)C
InChI
InChI=1S/C48H71N2O15P3/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-43(51)33-39-23-25-40(26-24-39)35-61-68(59,62-36-41-27-29-42(30-28-41)45(52)22-7-5-2)65-67(57,58)64-66(55,56)60-37-44-31-32-46(63-44)50-34-38(3)47(53)49-48(50)54/h23-32,34,44,46H,4-22,33,35-37H2,1-3H3,(H,55,56)(H,57,58)(H,49,53,54)
InChIKey
OFTYZTUPUMVUHZ-UHFFFAOYSA-N
Compound name
[hydroxy-[hydroxy-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl] [4-(2-oxononadecyl)phenyl]methyl (4-pentanoylphenyl)methyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1008.40674 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1009.4140 296.6
[M+Na]+ 1031.3960 304.9
[M-H]- 1007.3995 299.7
[M+NH4]+ 1026.4406 298.9
[M+K]+ 1047.3699 289.0
[M+H-H2O]+ 991.40400 278.5
[M+HCOO]- 1053.4049 299.7
[M+CH3COO]- 1067.4206 323.0
[M+Na-2H]- 1029.3814 303.6
[M]+ 1008.4062 301.8
[M]- 1008.4073 301.8
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.