CID 512188

[(1r,2r,3r,5r)-5-[5-(2-bromovinyl)-2,4-dioxo-pyrimidin-1-yl]-2-hydroxy-3-(hydroxymethyl)cyclopentyl] decanoate

Structural Information

Molecular Formula
C22H33BrN2O6
SMILES
CCCCCCCCCC(=O)O[C@@H]1[C@@H](C[C@@H]([C@H]1O)CO)N2C=C(C(=O)NC2=O)C=CBr
InChI
InChI=1S/C22H33BrN2O6/c1-2-3-4-5-6-7-8-9-18(27)31-20-17(12-16(14-26)19(20)28)25-13-15(10-11-23)21(29)24-22(25)30/h10-11,13,16-17,19-20,26,28H,2-9,12,14H2,1H3,(H,24,29,30)/t16-,17-,19-,20-/m1/s1
InChIKey
BOSXRPIEENUQAB-HNBVOPMISA-N
Compound name
[(1R,2R,3R,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-2-hydroxy-3-(hydroxymethyl)cyclopentyl] decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

500.1522 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.15948 209.5
[M+Na]+ 523.14142 216.7
[M-H]- 499.14492 211.4
[M+NH4]+ 518.18602 217.9
[M+K]+ 539.11536 202.7
[M+H-H2O]+ 483.14946 206.6
[M+HCOO]- 545.15040 220.4
[M+CH3COO]- 559.16605 228.5
[M+Na-2H]- 521.12687 204.2
[M]+ 500.15165 230.0
[M]- 500.15275 230.0
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.