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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.11214 167.3
[M+Na]+ 319.09408 177.7
[M-H]- 295.09758 171.4
[M+NH4]+ 314.13868 182.0
[M+K]+ 335.06802 172.1
[M+H-H2O]+ 279.10212 160.8
[M+HCOO]- 341.10306 184.6
[M+CH3COO]- 355.11871 199.4
[M+Na-2H]- 317.07953 169.7
[M]+ 296.10431 167.9
[M]- 296.10541 167.9
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

No patent data available for this compound.