CID 11695518

Cordiaquinone j

Structural Information

Molecular Formula
C21H24O3
SMILES
C[C@]12CC[C@H](O1)C([C@H]2CCC3=CC4=C(C=C3)C(=O)C=CC4=O)(C)C
InChI
InChI=1S/C21H24O3/c1-20(2)18(21(3)11-10-19(20)24-21)9-5-13-4-6-14-15(12-13)17(23)8-7-16(14)22/h4,6-8,12,18-19H,5,9-11H2,1-3H3/t18-,19+,21-/m1/s1
InChIKey
ZTWALEDNTBGZIQ-SVFBPWRDSA-N
Compound name
6-[2-[(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
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]+ 325.179826 176.4
[M+Na]+ 347.161768 186.0
[M-H]- 323.165274 184.5
[M+NH4]+ 342.206373 199.9
[M+K]+ 363.135708 181.3
[M+H-H2O]+ 307.169810 171.5
[M+HCOO]- 369.170751 193.4
[M+CH3COO]- 383.186401 188.6
[M+Na-2H]- 345.147216 178.0
[M]+ 324.17200142 179.3
[M]- 324.17309858 179.3
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.