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: 97570
Patents: 290.07904 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe