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

4
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

patents stripe