PubChemLite - 3,3'-bisanigorufone (C38H22O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=C3C4=C(C=CC=C4C(=C(C3=O)O)C5=C(C(=O)C6=C(C=CC7=C6C5=CC=C7)C8=CC=CC=C8)O)C=C2

InChI

InChI=1S/C38H22O4/c39-35-31-25(21-9-3-1-4-10-21)19-17-23-13-7-15-27(29(23)31)33(37(35)41)34-28-16-8-14-24-18-20-26(22-11-5-2-6-12-22)32(30(24)28)36(40)38(34)42/h1-20,41-42H

InChIKey

OSRDPAQFDDSKQU-UHFFFAOYSA-N

Compound name

2-hydroxy-3-(2-hydroxy-3-oxo-4-phenylphenalen-1-yl)-9-phenylphenalen-1-one

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]+	543.15908	236.2
[M+Na]+	565.14102	243.7
[M-H]-	541.14452	247.6
[M+NH4]+	560.18562	242.0
[M+K]+	581.11496	235.5
[M+H-H2O]+	525.14906	220.0
[M+HCOO]-	587.15000	247.2
[M+CH3COO]-	601.16565	241.6
[M+Na-2H]-	563.12647	238.2
[M]+	542.15125	237.0
[M]-	542.15235	237.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.15908

236.2

[M+Na]+

565.14102

243.7

[M-H]-

541.14452

247.6

[M+NH4]+

560.18562

242.0

[M+K]+

581.11496

235.5

[M+H-H2O]+

525.14906

220.0

[M+HCOO]-

587.15000

247.2

[M+CH3COO]-

601.16565

241.6

[M+Na-2H]-

563.12647

238.2

[M]+

542.15125

237.0

[M]-

542.15235

237.0

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

3,3'-bisanigorufone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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