PubChemLite - Aurantiacin (C32H20O8)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)OC2=C(C(=O)C(=C(C2=O)C3=CC=C(C=C3)O)OC(=O)C4=CC=CC=C4)C5=CC=C(C=C5)O

InChI

InChI=1S/C32H20O8/c33-23-15-11-19(12-16-23)25-28(36)30(40-32(38)22-9-5-2-6-10-22)26(20-13-17-24(34)18-14-20)27(35)29(25)39-31(37)21-7-3-1-4-8-21/h1-18,33-34H

InChIKey

UFFCRNVIKXMYLJ-UHFFFAOYSA-N

Compound name

[4-benzoyloxy-2,5-bis(4-hydroxyphenyl)-3,6-dioxocyclohexa-1,4-dien-1-yl] benzoate

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]+	533.12312	226.2
[M+Na]+	555.10506	230.9
[M-H]-	531.10856	239.1
[M+NH4]+	550.14966	227.9
[M+K]+	571.07900	227.1
[M+H-H2O]+	515.11310	212.6
[M+HCOO]-	577.11404	242.5
[M+CH3COO]-	591.12969	243.5
[M+Na-2H]-	553.09051	223.3
[M]+	532.11529	227.2
[M]-	532.11639	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.12312

226.2

[M+Na]+

555.10506

230.9

[M-H]-

531.10856

239.1

[M+NH4]+

550.14966

227.9

[M+K]+

571.07900

227.1

[M+H-H2O]+

515.11310

212.6

[M+HCOO]-

577.11404

242.5

[M+CH3COO]-

591.12969

243.5

[M+Na-2H]-

553.09051

223.3

[M]+

532.11529

227.2

[M]-

532.11639

227.2

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

Aurantiacin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe