CID 287685

Rac-cubebin

Structural Information

Molecular Formula
C20H20O6
SMILES
C1C(C(C(O1)O)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C20H20O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15,20-21H,5-6,9-11H2
InChIKey
DIYWRNLYKJKHAM-UHFFFAOYSA-N
Compound name
3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

38
References

921
Patents

356.12598 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.13326 177.4
[M+Na]+ 379.11520 184.4
[M-H]- 355.11870 190.9
[M+NH4]+ 374.15980 189.8
[M+K]+ 395.08914 186.1
[M+H-H2O]+ 339.12324 175.7
[M+HCOO]- 401.12418 191.9
[M+CH3COO]- 415.13983 189.1
[M+Na-2H]- 377.10065 177.8
[M]+ 356.12543 182.0
[M]- 356.12653 182.0
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

patents stripe