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

97589
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 162.4
[M+Na]+ 313.06826 174.6
[M+NH4]+ 308.11286 167.7
[M+K]+ 329.04220 170.6
[M-H]- 289.07176 161.9
[M+Na-2H]- 311.05371 164.1
[M]+ 290.07849 163.7
[M]- 290.07959 163.7
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