CID 11006513

5-h-cyclosal-3'-o-levulinyl-bvdump

Structural Information

Molecular Formula
C23H24BrN2O10P
SMILES
CC(=O)CCC(=O)O[C@H]1C[C@@H](O[C@@H]1COP2(=O)OCC3=CC=CC=C3O2)N4C=C(C(=O)NC4=O)/C=C/Br
InChI
InChI=1S/C23H24BrN2O10P/c1-14(27)6-7-21(28)35-18-10-20(26-11-15(8-9-24)22(29)25-23(26)30)34-19(18)13-33-37(31)32-12-16-4-2-3-5-17(16)36-37/h2-5,8-9,11,18-20H,6-7,10,12-13H2,1H3,(H,25,29,30)/b9-8+/t18-,19+,20+,37?/m0/s1
InChIKey
SCXDWYRTKMCVDA-MBMOHRNOSA-N
Compound name
[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] 4-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

598.0352 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.04248 229.0
[M+Na]+ 621.02442 235.5
[M-H]- 597.02792 237.9
[M+NH4]+ 616.06902 232.6
[M+K]+ 636.99836 230.0
[M+H-H2O]+ 581.03246 224.0
[M+HCOO]- 643.03340 241.9
[M+CH3COO]- 657.04905 246.7
[M+Na-2H]- 619.00987 225.5
[M]+ 598.03465 252.6
[M]- 598.03575 252.6
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.