CID 6478062

[(2r,3s,5r)-5-[5-[(e)-2-bromovinyl]-2,4-dioxo-pyrimidin-1-yl]-2-[(8-methyl-2-oxo-4h-1,3,2$l^{5}-benzodioxaphosphinin-2-yl)oxymethyl]tetrahydrofuran-3-yl] hexanoate

Structural Information

Molecular Formula
C25H30BrN2O9P
SMILES
CCCCCC(=O)O[C@H]1C[C@@H](O[C@@H]1COP2(=O)OCC3=CC=CC(=C3O2)C)N4C=C(C(=O)NC4=O)/C=C/Br
InChI
InChI=1S/C25H30BrN2O9P/c1-3-4-5-9-22(29)36-19-12-21(28-13-17(10-11-26)24(30)27-25(28)31)35-20(19)15-34-38(32)33-14-18-8-6-7-16(2)23(18)37-38/h6-8,10-11,13,19-21H,3-5,9,12,14-15H2,1-2H3,(H,27,30,31)/b11-10+/t19-,20+,21+,38?/m0/s1
InChIKey
UHLUNDAAUKEYSK-ZSFAZHHHSA-N
Compound name
[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

612.0872 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.09448 239.3
[M+Na]+ 635.07642 246.2
[M-H]- 611.07992 248.0
[M+NH4]+ 630.12102 242.9
[M+K]+ 651.05036 239.4
[M+H-H2O]+ 595.08446 233.8
[M+HCOO]- 657.08540 252.0
[M+CH3COO]- 671.10105 250.6
[M+Na-2H]- 633.06187 234.5
[M]+ 612.08665 263.6
[M]- 612.08775 263.6
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.