PubChemLite - Diphenoxy[?]dione (C31H20O6)

Structural Information

Molecular Formula

SMILES

C1C2C(C3=C(O1)C(=O)C4=CC=CC=C4C3=O)OC5=CC(=C(C=C25)OC6=CC=CC=C6)OC7=CC=CC=C7

InChI

InChI=1S/C31H20O6/c32-28-20-13-7-8-14-21(20)29(33)31-27(28)30-23(17-34-31)22-15-25(35-18-9-3-1-4-10-18)26(16-24(22)37-30)36-19-11-5-2-6-12-19/h1-16,23,30H,17H2

InChIKey

JUFBMPMGNSCXSM-UHFFFAOYSA-N

Compound name

6,7-diphenoxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaene-14,21-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]+	489.13326	213.1
[M+Na]+	511.11520	220.7
[M-H]-	487.11870	227.0
[M+NH4]+	506.15980	221.9
[M+K]+	527.08914	217.4
[M+H-H2O]+	471.12324	201.4
[M+HCOO]-	533.12418	226.3
[M+CH3COO]-	547.13983	221.6
[M+Na-2H]-	509.10065	215.1
[M]+	488.12543	216.2
[M]-	488.12653	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.13326

213.1

[M+Na]+

511.11520

220.7

[M-H]-

487.11870

227.0

[M+NH4]+

506.15980

221.9

[M+K]+

527.08914

217.4

[M+H-H2O]+

471.12324

201.4

[M+HCOO]-

533.12418

226.3

[M+CH3COO]-

547.13983

221.6

[M+Na-2H]-

509.10065

215.1

[M]+

488.12543

216.2

[M]-

488.12653

216.2

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

Diphenoxy[?]dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe