PubChemLite - Chembl330738 (C36H30O8)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C1)OC)C(=C(C=C2C3=C(C=C(C=C3)O)O)C4=C(C5=C(C=C(C=C5OC)C)C(=C4)C6=C(C=C(C=C6)O)O)O)O

InChI

InChI=1S/C36H30O8/c1-17-9-25-23(21-7-5-19(37)13-29(21)39)15-27(35(41)33(25)31(11-17)43-3)28-16-24(22-8-6-20(38)14-30(22)40)26-10-18(2)12-32(44-4)34(26)36(28)42/h5-16,37-42H,1-4H3

InChIKey

VXCOKFLKLAPADW-UHFFFAOYSA-N

Compound name

4-[3-[4-(2,4-dihydroxyphenyl)-1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl]-4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl]benzene-1,3-diol

Related CIDs

2D Structure

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]+	591.20138	249.2
[M+Na]+	613.18332	257.5
[M-H]-	589.18682	257.9
[M+NH4]+	608.22792	250.2
[M+K]+	629.15726	253.6
[M+H-H2O]+	573.19136	236.1
[M+HCOO]-	635.19230	259.2
[M+CH3COO]-	649.20795	254.1
[M+Na-2H]-	611.16877	245.3
[M]+	590.19355	254.6
[M]-	590.19465	254.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.20138

249.2

[M+Na]+

613.18332

257.5

[M-H]-

589.18682

257.9

[M+NH4]+

608.22792

250.2

[M+K]+

629.15726

253.6

[M+H-H2O]+

573.19136

236.1

[M+HCOO]-

635.19230

259.2

[M+CH3COO]-

649.20795

254.1

[M+Na-2H]-

611.16877

245.3

[M]+

590.19355

254.6

[M]-

590.19465

254.6

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

Chembl330738

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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