CID 502602

1,4-naphthalenedione, 2-(3-cyclohexyl-2-methylpropyl)-3-hydroxy-

Structural Information

Molecular Formula
C20H24O3
SMILES
CC(CC1CCCCC1)CC2=C(C3=CC=CC=C3C(=O)C2=O)O
InChI
InChI=1S/C20H24O3/c1-13(11-14-7-3-2-4-8-14)12-17-18(21)15-9-5-6-10-16(15)19(22)20(17)23/h5-6,9-10,13-14,21H,2-4,7-8,11-12H2,1H3
InChIKey
KSSNBOPWMUIBHZ-UHFFFAOYSA-N
Compound name
3-(3-cyclohexyl-2-methylpropyl)-4-hydroxynaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.17255 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.179826 174.2
[M+Na]+ 335.161768 178.7
[M-H]- 311.165274 179.3
[M+NH4]+ 330.206373 188.9
[M+K]+ 351.135708 173.9
[M+H-H2O]+ 295.169810 166.5
[M+HCOO]- 357.170751 188.9
[M+CH3COO]- 371.186401 206.8
[M+Na-2H]- 333.147216 173.9
[M]+ 312.17200142 170.3
[M]- 312.17309858 170.3
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.