PubChemLite - 3,3-(4-(4-methoxybenzoyl)oxy)-benzylidene)bis-4-hydroxycoumarin (C33H22O9)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)C(C3=C(C4=CC=CC=C4OC3=O)O)C5=C(C6=CC=CC=C6OC5=O)O

InChI

InChI=1S/C33H22O9/c1-39-20-14-16-21(17-15-20)40-31(36)19-12-10-18(11-13-19)26(27-29(34)22-6-2-4-8-24(22)41-32(27)37)28-30(35)23-7-3-5-9-25(23)42-33(28)38/h2-17,26,34-35H,1H3

InChIKey

WVFARPZNARVNKL-UHFFFAOYSA-N

Compound name

(4-methoxyphenyl) 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate

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]+	563.13368	235.3
[M+Na]+	585.11562	242.8
[M-H]-	561.11912	249.1
[M+NH4]+	580.16022	235.6
[M+K]+	601.08956	242.6
[M+H-H2O]+	545.12366	221.1
[M+HCOO]-	607.12460	249.5
[M+CH3COO]-	621.14025	242.2
[M+Na-2H]-	583.10107	237.0
[M]+	562.12585	242.8
[M]-	562.12695	242.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.13368

235.3

[M+Na]+

585.11562

242.8

[M-H]-

561.11912

249.1

[M+NH4]+

580.16022

235.6

[M+K]+

601.08956

242.6

[M+H-H2O]+

545.12366

221.1

[M+HCOO]-

607.12460

249.5

[M+CH3COO]-

621.14025

242.2

[M+Na-2H]-

583.10107

237.0

[M]+

562.12585

242.8

[M]-

562.12695

242.8

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

3,3-(4-(4-methoxybenzoyl)oxy)-benzylidene)bis-4-hydroxycoumarin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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