CID 482190

Murayaquinone

Structural Information

Molecular Formula
C19H16O5
SMILES
CCCC(=O)C1=C(C(=C2C(=C1)C3=C(C(=CC=C3)O)C(=O)C2=O)O)C
InChI
InChI=1S/C19H16O5/c1-3-5-13(20)11-8-12-10-6-4-7-14(21)15(10)18(23)19(24)16(12)17(22)9(11)2/h4,6-8,21-22H,3,5H2,1-2H3
InChIKey
YJQYHFMKGAVKDP-UHFFFAOYSA-N
Compound name
3-butanoyl-1,8-dihydroxy-2-methylphenanthrene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

143
Patents

324.09976 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.10704 171.1
[M+Na]+ 347.08898 181.1
[M-H]- 323.09248 174.7
[M+NH4]+ 342.13358 186.6
[M+K]+ 363.06292 176.4
[M+H-H2O]+ 307.09702 164.7
[M+HCOO]- 369.09796 187.5
[M+CH3COO]- 383.11361 210.1
[M+Na-2H]- 345.07443 172.8
[M]+ 324.09921 174.1
[M]- 324.10031 174.1
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