CID 512187

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

Structural Information

Molecular Formula
C20H29BrN2O6
SMILES
CCCCCCCC(=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/C20H29BrN2O6/c1-2-3-4-5-6-7-16(25)29-18-15(10-14(12-24)17(18)26)23-11-13(8-9-21)19(27)22-20(23)28/h8-9,11,14-15,17-18,24,26H,2-7,10,12H2,1H3,(H,22,27,28)/t14-,15-,17-,18-/m1/s1
InChIKey
MJTXYSHUQSWATH-JOCBIADPSA-N
Compound name
[(1R,2R,3R,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-2-hydroxy-3-(hydroxymethyl)cyclopentyl] octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

472.1209 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.12818 201.0
[M+Na]+ 495.11012 209.2
[M-H]- 471.11362 203.3
[M+NH4]+ 490.15472 210.6
[M+K]+ 511.08406 195.5
[M+H-H2O]+ 455.11816 198.5
[M+HCOO]- 517.11910 212.6
[M+CH3COO]- 531.13475 223.1
[M+Na-2H]- 493.09557 196.7
[M]+ 472.12035 221.0
[M]- 472.12145 221.0
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.