CID 6478061

[(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] 2,2-dimethylpropanoate

Structural Information

Molecular Formula
C24H28BrN2O9P
SMILES
CC1=C2C(=CC=C1)COP(=O)(O2)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)/C=C/Br)OC(=O)C(C)(C)C
InChI
InChI=1S/C24H28BrN2O9P/c1-14-6-5-7-16-12-32-37(31,36-20(14)16)33-13-18-17(35-22(29)24(2,3)4)10-19(34-18)27-11-15(8-9-25)21(28)26-23(27)30/h5-9,11,17-19H,10,12-13H2,1-4H3,(H,26,28,30)/b9-8+/t17-,18+,19+,37?/m0/s1
InChIKey
ZJFUIKKIPAEIDV-PASVKQMKSA-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] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

598.0716 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.07888 235.5
[M+Na]+ 621.06082 243.2
[M-H]- 597.06432 244.9
[M+NH4]+ 616.10542 239.9
[M+K]+ 637.03476 237.4
[M+H-H2O]+ 581.06886 231.2
[M+HCOO]- 643.06980 247.2
[M+CH3COO]- 657.08545 248.0
[M+Na-2H]- 619.04627 233.0
[M]+ 598.07105 259.1
[M]- 598.07215 259.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.