CID 10149

Javanicin

Structural Information

Molecular Formula
C15H14O6
SMILES
CC1=C(C(=C2C(=C1O)C(=O)C=C(C2=O)OC)O)CC(=O)C
InChI
InChI=1S/C15H14O6/c1-6(16)4-8-7(2)13(18)11-9(17)5-10(21-3)15(20)12(11)14(8)19/h5,18-19H,4H2,1-3H3
InChIKey
UHPMCKVQTMMPCG-UHFFFAOYSA-N
Compound name
5,8-dihydroxy-2-methoxy-6-methyl-7-(2-oxopropyl)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

93332
Patents

290.07904 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.08632 158.6
[M+Na]+ 313.06826 169.1
[M-H]- 289.07176 161.8
[M+NH4]+ 308.11286 174.8
[M+K]+ 329.04220 166.4
[M+H-H2O]+ 273.07630 153.2
[M+HCOO]- 335.07724 177.1
[M+CH3COO]- 349.09289 202.5
[M+Na-2H]- 311.05371 159.6
[M]+ 290.07849 163.1
[M]- 290.07959 163.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.