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]+ 325.17983 176.4
[M+Na]+ 347.16177 186.0
[M-H]- 323.16527 184.5
[M+NH4]+ 342.20637 199.9
[M+K]+ 363.13571 181.3
[M+H-H2O]+ 307.16981 171.5
[M+HCOO]- 369.17075 193.4
[M+CH3COO]- 383.18640 188.6
[M+Na-2H]- 345.14722 178.0
[M]+ 324.17200 179.3
[M]- 324.17310 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.