CID 489347

Chembl439962

Structural Information

Molecular Formula

C₁₈H₁₆O₄

SMILES

CC1=CC2=CC(=C(C=C2C(=C1C3=CC(=C(C=C3)O)O)C)O)O

InChI

InChI=1S/C18H16O4/c1-9-5-12-7-16(21)17(22)8-13(12)10(2)18(9)11-3-4-14(19)15(20)6-11/h3-8,19-22H,1-2H3

InChIKey

VNLRAOUGLZVGPK-UHFFFAOYSA-N

Compound name

6-(3,4-dihydroxyphenyl)-5,7-dimethylnaphthalene-2,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 296.10486 Da
Monoisotopic Mass: 4.1
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]+	297.112136	167.3
[M+Na]+	319.094078	177.7
[M-H]-	295.097584	171.4
[M+NH4]+	314.138683	182.0
[M+K]+	335.068018	172.1
[M+H-H2O]+	279.102120	160.8
[M+HCOO]-	341.103061	184.6
[M+CH3COO]-	355.118711	199.4
[M+Na-2H]-	317.079526	169.7
[M]+	296.10431142	167.9
[M]-	296.10540858	167.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.