CID 6478059

[(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] propanoate

Structural Information

Molecular Formula
C22H24BrN2O9P
SMILES
CCC(=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/C22H24BrN2O9P/c1-3-19(26)33-16-9-18(25-10-14(7-8-23)21(27)24-22(25)28)32-17(16)12-31-35(29)30-11-15-6-4-5-13(2)20(15)34-35/h4-8,10,16-18H,3,9,11-12H2,1-2H3,(H,24,27,28)/b8-7+/t16-,17+,18+,35?/m0/s1
InChIKey
NGVWYTAIXRTCSS-AULJZJRSSA-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] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

570.0403 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.04758 226.1
[M+Na]+ 593.02952 234.3
[M-H]- 569.03302 235.4
[M+NH4]+ 588.07412 231.4
[M+K]+ 609.00346 228.0
[M+H-H2O]+ 553.03756 221.1
[M+HCOO]- 615.03850 239.9
[M+CH3COO]- 629.05415 242.7
[M+Na-2H]- 591.01497 222.7
[M]+ 570.03975 249.7
[M]- 570.04085 249.7
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.