Benzquercin (C50H40O7)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC2=C(C=C(C=C2)C3=C(C(=O)C4=C(O3)C=C(C=C4OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8

InChI

InChI=1S/C50H40O7/c51-48-47-45(55-34-39-22-12-4-13-23-39)29-42(52-31-36-16-6-1-7-17-36)30-46(47)57-49(50(48)56-35-40-24-14-5-15-25-40)41-26-27-43(53-32-37-18-8-2-9-19-37)44(28-41)54-33-38-20-10-3-11-21-38/h1-30H,31-35H2

InChIKey

CSQNIJRRXIHHAY-UHFFFAOYSA-N

Compound name

2-[3,4-bis(phenylmethoxy)phenyl]-3,5,7-tris(phenylmethoxy)chromen-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]+	753.284676	288.0
[M+Na]+	775.266618	288.5
[M-H]-	751.270124	305.7
[M+NH4]+	770.311223	279.6
[M+K]+	791.240558	284.5
[M+H-H2O]+	735.274660	266.6
[M+HCOO]-	797.275601	301.4
[M+CH3COO]-	811.291251	288.7
[M+Na-2H]-	773.252066	285.0
[M]+	752.27685142	290.9
[M]-	752.27794858	290.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

753.284676

288.0

[M+Na]+

775.266618

288.5

[M-H]-

751.270124

305.7

[M+NH4]+

770.311223

279.6

[M+K]+

791.240558

284.5

[M+H-H2O]+

735.274660

266.6

[M+HCOO]-

797.275601

301.4

[M+CH3COO]-

811.291251

288.7

[M+Na-2H]-

773.252066

285.0

[M]+

752.27685142

290.9

[M]-

752.27794858

290.9

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

Benzquercin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe