PubChemLite - 4-(bis(4-hydroxy-2-oxo-2h-chromen-3-yl)methyl)-n-p-tolylbenzamide (C33H23NO8)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)NC(=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/C33H23NO8/c1-40-21-16-14-20(15-17-21)34-31(37)19-12-10-18(11-13-19)26(27-29(35)22-6-2-4-8-24(22)41-32(27)38)28-30(36)23-7-3-5-9-25(23)42-33(28)39/h2-17,26,35-36H,1H3,(H,34,37)

InChIKey

GNXLCMNXSCJNLK-UHFFFAOYSA-N

Compound name

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

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]+	562.14968	236.3
[M+Na]+	584.13162	243.4
[M-H]-	560.13512	250.0
[M+NH4]+	579.17622	236.4
[M+K]+	600.10556	242.3
[M+H-H2O]+	544.13966	222.2
[M+HCOO]-	606.14060	251.5
[M+CH3COO]-	620.15625	242.9
[M+Na-2H]-	582.11707	238.6
[M]+	561.14185	242.1
[M]-	561.14295	242.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.14968

236.3

[M+Na]+

584.13162

243.4

[M-H]-

560.13512

250.0

[M+NH4]+

579.17622

236.4

[M+K]+

600.10556

242.3

[M+H-H2O]+

544.13966

222.2

[M+HCOO]-

606.14060

251.5

[M+CH3COO]-

620.15625

242.9

[M+Na-2H]-

582.11707

238.6

[M]+

561.14185

242.1

[M]-

561.14295

242.1

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

4-(bis(4-hydroxy-2-oxo-2h-chromen-3-yl)methyl)-n-p-tolylbenzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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