CID 10358895

Cordiaquinone e

Structural Information

Molecular Formula
C21H24O3
SMILES
C[C@@H]1CC[C@@H]2[C@]([C@@]1(C)CCC3=CC4=C(C=C3)C(=O)C=CC4=O)(O2)C
InChI
InChI=1S/C21H24O3/c1-13-4-9-19-21(3,24-19)20(13,2)11-10-14-5-6-15-16(12-14)18(23)8-7-17(15)22/h5-8,12-13,19H,4,9-11H2,1-3H3/t13-,19-,20+,21-/m1/s1
InChIKey
YVSLWOTWASHOAO-NHDXWUKRSA-N
Compound name
6-[2-[(1S,2S,3R,6R)-1,2,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]ethyl]naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.17255 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.17983 177.7
[M+Na]+ 347.16177 188.1
[M-H]- 323.16527 187.2
[M+NH4]+ 342.20637 192.1
[M+K]+ 363.13571 185.5
[M+H-H2O]+ 307.16981 170.7
[M+HCOO]- 369.17075 192.5
[M+CH3COO]- 383.18640 188.9
[M+Na-2H]- 345.14722 182.2
[M]+ 324.17200 182.3
[M]- 324.17310 182.3
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.