CID 165414108

O4-[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-pentadecanoyloxyphenyl)methoxy]phosphoryl]oxyphenyl] o1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl] butanedioate

Structural Information

Molecular Formula
C49H71N2O22P3
SMILES
CCCCCCCCCCCCCCC(=O)OC1=CC=C(C=C1)COP(=O)(OC2=CC=C(C=C2)OC(=O)CCC(=O)OCCOCCOCCOC)OP(=O)(O)OP(=O)(O)OC[C@@H]3C=C[C@@H](O3)N4C=C(C(=O)NC4=O)C
InChI
InChI=1S/C49H71N2O22P3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-46(53)69-40-19-17-39(18-20-40)36-67-76(61,71-42-23-21-41(22-24-42)70-47(54)28-27-45(52)65-34-33-64-32-31-63-30-29-62-3)73-75(59,60)72-74(57,58)66-37-43-25-26-44(68-43)51-35-38(2)48(55)50-49(51)56/h17-26,35,43-44H,4-16,27-34,36-37H2,1-3H3,(H,57,58)(H,59,60)(H,50,55,56)/t43-,44+,76?/m0/s1
InChIKey
QKIRFNVQAHDHEM-VPVRDXMBSA-N
Compound name
4-O-[4-[[hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-[(4-pentadecanoyloxyphenyl)methoxy]phosphoryl]oxyphenyl] 1-O-[2-[2-(2-methoxyethoxy)ethoxy]ethyl] butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1132.3711 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1133.3784 310.1
[M+Na]+ 1155.3603 315.6
[M-H]- 1131.3638 314.2
[M+NH4]+ 1150.4049 311.6
[M+K]+ 1171.3343 300.1
[M+H-H2O]+ 1115.3684 292.6
[M+HCOO]- 1177.3693 312.0
[M+CH3COO]- 1191.3850 334.4
[M+Na-2H]- 1153.3458 317.8
[M]+ 1132.3706 310.6
[M]- 1132.3716 310.6
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.