CID 15958470

Cordiaquinone b

Structural Information

Molecular Formula
C21H24O3
SMILES
C[C@@H]1CC(=O)[C@@H]([C@@H](C1CCC2=CC3=C(C=C2)C(=O)C=CC3=O)C)C
InChI
InChI=1S/C21H24O3/c1-12-10-21(24)14(3)13(2)16(12)6-4-15-5-7-17-18(11-15)20(23)9-8-19(17)22/h5,7-9,11-14,16H,4,6,10H2,1-3H3/t12-,13+,14-,16?/m1/s1
InChIKey
VBZUPDYPQTUBQA-MHRDGSLOSA-N
Compound name
6-[2-[(2R,3R,6R)-2,3,6-trimethyl-4-oxocyclohexyl]ethyl]naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.17255 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.17983 175.8
[M+Na]+ 347.16177 183.6
[M-H]- 323.16527 183.2
[M+NH4]+ 342.20637 191.6
[M+K]+ 363.13571 178.6
[M+H-H2O]+ 307.16981 168.1
[M+HCOO]- 369.17075 192.7
[M+CH3COO]- 383.18640 214.4
[M+Na-2H]- 345.14722 174.6
[M]+ 324.17200 175.2
[M]- 324.17310 175.2
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.