PubChemLite - [2,2':3',2''-ternaphthalene]-1,1',1'',4,4',4''-hexone, 3-hydroxy-3""-methoxy- (C31H16O8)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=O)C2=CC=CC=C2C1=O)C3=C(C(=O)C4=CC=CC=C4C3=O)C5=C(C(=O)C6=CC=CC=C6C5=O)O

InChI

InChI=1S/C31H16O8/c1-39-31-23(27(35)17-11-5-7-13-19(17)29(31)37)21-20(24(32)14-8-2-3-9-15(14)25(21)33)22-26(34)16-10-4-6-12-18(16)28(36)30(22)38/h2-13,38H,1H3

InChIKey

HAOMYDGTFBYQPI-UHFFFAOYSA-N

Compound name

2-(3-hydroxy-1,4-dioxonaphthalen-2-yl)-3-(3-methoxy-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]+	517.09181	221.1
[M+Na]+	539.07375	230.7
[M-H]-	515.07725	232.5
[M+NH4]+	534.11835	228.3
[M+K]+	555.04769	226.0
[M+H-H2O]+	499.08179	208.2
[M+HCOO]-	561.08273	234.4
[M+CH3COO]-	575.09838	229.0
[M+Na-2H]-	537.05920	220.4
[M]+	516.08398	224.2
[M]-	516.08508	224.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.09181

221.1

[M+Na]+

539.07375

230.7

[M-H]-

515.07725

232.5

[M+NH4]+

534.11835

228.3

[M+K]+

555.04769

226.0

[M+H-H2O]+

499.08179

208.2

[M+HCOO]-

561.08273

234.4

[M+CH3COO]-

575.09838

229.0

[M+Na-2H]-

537.05920

220.4

[M]+

516.08398

224.2

[M]-

516.08508

224.2

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""-methoxy-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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