PubChemLite - 3,3-(3,5-di-((4-methylbenzoyl)oxy)-benzylidene)bis-4-hydroxycoumarin (C41H28O10)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=O)OC2=CC(=CC(=C2)C(C3=C(C4=CC=CC=C4OC3=O)O)C5=C(C6=CC=CC=C6OC5=O)O)OC(=O)C7=CC=C(C=C7)C

InChI

InChI=1S/C41H28O10/c1-22-11-15-24(16-12-22)38(44)48-27-19-26(20-28(21-27)49-39(45)25-17-13-23(2)14-18-25)33(34-36(42)29-7-3-5-9-31(29)50-40(34)46)35-37(43)30-8-4-6-10-32(30)51-41(35)47/h3-21,33,42-43H,1-2H3

InChIKey

DNOJJWQRMPCTTN-UHFFFAOYSA-N

Compound name

[3-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]-5-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate

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]+	681.17558	265.0
[M+Na]+	703.15752	270.2
[M-H]-	679.16102	280.8
[M+NH4]+	698.20212	259.6
[M+K]+	719.13146	271.5
[M+H-H2O]+	663.16556	248.3
[M+HCOO]-	725.16650	276.0
[M+CH3COO]-	739.18215	269.0
[M+Na-2H]-	701.14297	262.6
[M]+	680.16775	272.2
[M]-	680.16885	272.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.17558

265.0

[M+Na]+

703.15752

270.2

[M-H]-

679.16102

280.8

[M+NH4]+

698.20212

259.6

[M+K]+

719.13146

271.5

[M+H-H2O]+

663.16556

248.3

[M+HCOO]-

725.16650

276.0

[M+CH3COO]-

739.18215

269.0

[M+Na-2H]-

701.14297

262.6

[M]+

680.16775

272.2

[M]-

680.16885

272.2

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

3,3-(3,5-di-((4-methylbenzoyl)oxy)-benzylidene)bis-4-hydroxycoumarin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe