CID 467785

12-demethylmultiorthoquinone

Structural Information

Molecular Formula
C19H18O3
SMILES
CC1=C2C=CC3=C(C2=CC(=C1C)O)C(=O)C(=O)C(=C3)C(C)C
InChI
InChI=1S/C19H18O3/c1-9(2)14-7-12-5-6-13-10(3)11(4)16(20)8-15(13)17(12)19(22)18(14)21/h5-9,20H,1-4H3
InChIKey
OVYJWDSHGYTZSE-UHFFFAOYSA-N
Compound name
6-hydroxy-7,8-dimethyl-2-propan-2-ylphenanthrene-3,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

294.12558 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.13286 165.8
[M+Na]+ 317.11480 176.4
[M-H]- 293.11830 170.9
[M+NH4]+ 312.15940 183.7
[M+K]+ 333.08874 171.6
[M+H-H2O]+ 277.12284 159.5
[M+HCOO]- 339.12378 183.3
[M+CH3COO]- 353.13943 208.5
[M+Na-2H]- 315.10025 167.7
[M]+ 294.12503 168.4
[M]- 294.12613 168.4
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.