CID 15954244

5-phenyl-cyclosal-3'-oh-bvdump

Structural Information

Molecular Formula
C24H22BrN2O8P
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/Br)COP3(=O)OCC4=C(O3)C=CC(=C4)C5=CC=CC=C5)O
InChI
InChI=1S/C24H22BrN2O8P/c25-9-8-17-12-27(24(30)26-23(17)29)22-11-19(28)21(34-22)14-33-36(31)32-13-18-10-16(6-7-20(18)35-36)15-4-2-1-3-5-15/h1-10,12,19,21-22,28H,11,13-14H2,(H,26,29,30)/b9-8+/t19-,21+,22+,36?/m0/s1
InChIKey
DWXXXRGYRPTJBP-SBZCHABOSA-N
Compound name
5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-[(2-oxo-6-phenyl-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

576.0297 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.03698 232.0
[M+Na]+ 599.01892 240.0
[M-H]- 575.02242 243.0
[M+NH4]+ 594.06352 235.8
[M+K]+ 614.99286 232.8
[M+H-H2O]+ 559.02696 225.9
[M+HCOO]- 621.02790 245.2
[M+CH3COO]- 635.04355 241.2
[M+Na-2H]- 597.00437 228.6
[M]+ 576.02915 251.6
[M]- 576.03025 251.6
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.