CID 163201898

[(4-decanoylphenyl)methoxy-hydroxy-phosphoryl] [hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy]phosphoryl] hydrogen phosphate

Structural Information

Molecular Formula
C27H41N2O15P3
SMILES
CCCCCCCCCC(=O)C1=CC=C(C=C1)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O
InChI
InChI=1S/C27H41N2O15P3/c1-3-4-5-6-7-8-9-10-22(30)21-13-11-20(12-14-21)17-40-45(34,35)43-47(38,39)44-46(36,37)41-18-24-23(31)15-25(42-24)29-16-19(2)26(32)28-27(29)33/h11-14,16,23-25,31H,3-10,15,17-18H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,28,32,33)
InChIKey
XQNNFKBNPVZGNS-UHFFFAOYSA-N
Compound name
[(4-decanoylphenyl)methoxy-hydroxyphosphoryl] [hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

726.172 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.17928 238.5
[M+Na]+ 749.16122 244.5
[M-H]- 725.16472 238.6
[M+NH4]+ 744.20582 239.6
[M+K]+ 765.13516 233.9
[M+H-H2O]+ 709.16926 223.1
[M+HCOO]- 771.17020 241.6
[M+CH3COO]- 785.18585 271.1
[M+Na-2H]- 747.14667 242.8
[M]+ 726.17145 233.9
[M]- 726.17255 233.9
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.