CID 165413685

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

Structural Information

Molecular Formula
C39H51N2O22P3
SMILES
CCCCC(=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/C39H51N2O22P3/c1-4-5-6-36(43)59-30-9-7-29(8-10-30)26-57-66(51,61-32-13-11-31(12-14-32)60-37(44)18-17-35(42)55-24-23-54-22-21-53-20-19-52-3)63-65(49,50)62-64(47,48)56-27-33-15-16-34(58-33)41-25-28(2)38(45)40-39(41)46/h7-16,25,33-34H,4-6,17-24,26-27H2,1-3H3,(H,47,48)(H,49,50)(H,40,45,46)/t33-,34+,66?/m0/s1
InChIKey
ODVVPMMLPNEQJN-HWSDIWMASA-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-pentanoyloxyphenyl)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

992.21466 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 993.22194 279.7
[M+Na]+ 1015.2039 285.1
[M-H]- 991.20738 283.7
[M+NH4]+ 1010.2485 281.3
[M+K]+ 1031.1778 270.9
[M+H-H2O]+ 975.21192 263.0
[M+HCOO]- 1037.2129 282.4
[M+CH3COO]- 1051.2285 312.6
[M+Na-2H]- 1013.1893 286.4
[M]+ 992.21411 280.0
[M]- 992.21521 280.0
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.