PubChemLite - [2,2':3',2''-ternaphthalene]-1,1',1'',4,4',4''-hexone, 3-hydroxy-3'',7-dimethoxy- (C32H18O9)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1)C(=O)C(=C(C2=O)C3=C(C(=O)C4=CC=CC=C4C3=O)C5=C(C(=O)C6=CC=CC=C6C5=O)OC)O

InChI

InChI=1S/C32H18O9/c1-40-14-11-12-19-20(13-14)28(36)23(31(39)29(19)37)21-22(26(34)16-8-4-3-7-15(16)25(21)33)24-27(35)17-9-5-6-10-18(17)30(38)32(24)41-2/h3-13,39H,1-2H3

InChIKey

YACQISVDVLOYQU-UHFFFAOYSA-N

Compound name

2-hydroxy-6-methoxy-3-[3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione

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]+	547.10238	228.0
[M+Na]+	569.08432	237.3
[M-H]-	545.08782	239.4
[M+NH4]+	564.12892	234.0
[M+K]+	585.05826	233.8
[M+H-H2O]+	529.09236	214.8
[M+HCOO]-	591.09330	240.8
[M+CH3COO]-	605.10895	257.3
[M+Na-2H]-	567.06977	226.4
[M]+	546.09455	233.1
[M]-	546.09565	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.10238

228.0

[M+Na]+

569.08432

237.3

[M-H]-

545.08782

239.4

[M+NH4]+

564.12892

234.0

[M+K]+

585.05826

233.8

[M+H-H2O]+

529.09236

214.8

[M+HCOO]-

591.09330

240.8

[M+CH3COO]-

605.10895

257.3

[M+Na-2H]-

567.06977

226.4

[M]+

546.09455

233.1

[M]-

546.09565

233.1

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

[2,2':3',2''-ternaphthalene]-1,1',1'',4,4',4''-hexone, 3-hydroxy-3'',7-dimethoxy-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe