PubChemLite - Chembl315555 (C36H30O10)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C(=C1)OC)C(=C(C=C2C3=C(C=C(C=C3)O)O)C4=C(C5=C(C=C(C=C5OC)OC)C(=C4)C6=C(C=C(C=C6)O)O)O)O

InChI

InChI=1S/C36H30O10/c1-43-19-11-25-23(21-7-5-17(37)9-29(21)39)15-27(35(41)33(25)31(13-19)45-3)28-16-24(22-8-6-18(38)10-30(22)40)26-12-20(44-2)14-32(46-4)34(26)36(28)42/h5-16,37-42H,1-4H3

InChIKey

DNJUWYKERRZINJ-UHFFFAOYSA-N

Compound name

4-[3-[4-(2,4-dihydroxyphenyl)-1-hydroxy-6,8-dimethoxynaphthalen-2-yl]-4-hydroxy-5,7-dimethoxynaphthalen-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]+	623.19118	253.2
[M+Na]+	645.17312	260.3
[M-H]-	621.17662	261.8
[M+NH4]+	640.21772	252.4
[M+K]+	661.14706	258.9
[M+H-H2O]+	605.18116	239.3
[M+HCOO]-	667.18210	263.2
[M+CH3COO]-	681.19775	257.5
[M+Na-2H]-	643.15857	250.0
[M]+	622.18335	261.1
[M]-	622.18445	261.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.19118

253.2

[M+Na]+

645.17312

260.3

[M-H]-

621.17662

261.8

[M+NH4]+

640.21772

252.4

[M+K]+

661.14706

258.9

[M+H-H2O]+

605.18116

239.3

[M+HCOO]-

667.18210

263.2

[M+CH3COO]-

681.19775

257.5

[M+Na-2H]-

643.15857

250.0

[M]+

622.18335

261.1

[M]-

622.18445

261.1

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

Chembl315555

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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