CID 146797

Bupravaquone

Structural Information

Molecular Formula
C20H24O3
SMILES
CC(C)(C)C1CCC(CC1)C2=C(C3=CC=CC=C3C(=O)C2=O)O
InChI
InChI=1S/C20H24O3/c1-20(2,3)13-10-8-12(9-11-13)16-17(21)14-6-4-5-7-15(14)18(22)19(16)23/h4-7,12-13,21H,8-11H2,1-3H3
InChIKey
PZQFWEVFWWOGCO-UHFFFAOYSA-N
Compound name
3-(4-tert-butylcyclohexyl)-4-hydroxynaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

77
Patents

312.17255 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.17983 174.2
[M+Na]+ 335.16177 186.9
[M+NH4]+ 330.20637 182.2
[M+K]+ 351.13571 180.1
[M-H]- 311.16527 177.8
[M+Na-2H]- 333.14722 179.2
[M]+ 312.17200 177.1
[M]- 312.17310 177.1
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