PubChemLite - 3',4'-di-o-benzyl-7-o-(2-chloroethyl)-3-o-methylquercetin (C32H27ClO7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H27ClO7/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

SJQMCLYHDBTLAQ-UHFFFAOYSA-N

Compound name

2-[3,4-bis(phenylmethoxy)phenyl]-7-(2-chloroethoxy)-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]+	559.15181	236.4
[M+Na]+	581.13375	243.9
[M-H]-	557.13725	249.0
[M+NH4]+	576.17835	239.6
[M+K]+	597.10769	239.8
[M+H-H2O]+	541.14179	223.1
[M+HCOO]-	603.14273	250.2
[M+CH3COO]-	617.15838	243.6
[M+Na-2H]-	579.11920	237.1
[M]+	558.14398	247.2
[M]-	558.14508	247.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.15181

236.4

[M+Na]+

581.13375

243.9

[M-H]-

557.13725

249.0

[M+NH4]+

576.17835

239.6

[M+K]+

597.10769

239.8

[M+H-H2O]+

541.14179

223.1

[M+HCOO]-

603.14273

250.2

[M+CH3COO]-

617.15838

243.6

[M+Na-2H]-

579.11920

237.1

[M]+

558.14398

247.2

[M]-

558.14508

247.2

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-benzyl-7-o-(2-chloroethyl)-3-o-methylquercetin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe