PubChemLite - 3',4'-di-o-benzy-7-o-(2-bromoethyl)-3-o-methylquercetin (C32H27BrO7)

Structural Information

Molecular Formula

SMILES

COC1=C(OC2=CC(=CC(=C2C1=O)O)OCCBr)C3=CC(=C(C=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C32H27BrO7/c1-36-32-30(35)29-25(34)17-24(37-15-14-33)18-28(29)40-31(32)23-12-13-26(38-19-21-8-4-2-5-9-21)27(16-23)39-20-22-10-6-3-7-11-22/h2-13,16-18,34H,14-15,19-20H2,1H3

InChIKey

VBKNNYWGIMFBDE-UHFFFAOYSA-N

Compound name

2-[3,4-bis(phenylmethoxy)phenyl]-7-(2-bromoethoxy)-5-hydroxy-3-methoxychromen-4-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]+	603.10128	242.0
[M+Na]+	625.08322	249.5
[M-H]-	601.08672	255.8
[M+NH4]+	620.12782	246.4
[M+K]+	641.05716	240.7
[M+H-H2O]+	585.09126	235.1
[M+HCOO]-	647.09220	257.2
[M+CH3COO]-	661.10785	249.9
[M+Na-2H]-	623.06867	243.0
[M]+	602.09345	267.1
[M]-	602.09455	267.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.10128

242.0

[M+Na]+

625.08322

249.5

[M-H]-

601.08672

255.8

[M+NH4]+

620.12782

246.4

[M+K]+

641.05716

240.7

[M+H-H2O]+

585.09126

235.1

[M+HCOO]-

647.09220

257.2

[M+CH3COO]-

661.10785

249.9

[M+Na-2H]-

623.06867

243.0

[M]+

602.09345

267.1

[M]-

602.09455

267.1

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

3',4'-di-o-benzy-7-o-(2-bromoethyl)-3-o-methylquercetin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe