PubChemLite - Ethyl 3-(2,4-dibenzyloxyphenoxy)-5,7-dihydroxy-4-oxo-chromene-2-carboxylate (C32H26O9)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(C(=O)C2=C(C=C(C=C2O1)O)O)OC3=C(C=C(C=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C32H26O9/c1-2-37-32(36)31-30(29(35)28-24(34)15-22(33)16-27(28)41-31)40-25-14-13-23(38-18-20-9-5-3-6-10-20)17-26(25)39-19-21-11-7-4-8-12-21/h3-17,33-34H,2,18-19H2,1H3

InChIKey

OYCRYTLMTDWZKA-UHFFFAOYSA-N

Compound name

ethyl 3-[2,4-bis(phenylmethoxy)phenoxy]-5,7-dihydroxy-4-oxochromene-2-carboxylate

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]+	555.16493	233.3
[M+Na]+	577.14687	238.5
[M-H]-	553.15037	244.8
[M+NH4]+	572.19147	234.4
[M+K]+	593.12081	237.0
[M+H-H2O]+	537.15491	219.4
[M+HCOO]-	599.15585	249.2
[M+CH3COO]-	613.17150	248.1
[M+Na-2H]-	575.13232	233.6
[M]+	554.15710	240.9
[M]-	554.15820	240.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.16493

233.3

[M+Na]+

577.14687

238.5

[M-H]-

553.15037

244.8

[M+NH4]+

572.19147

234.4

[M+K]+

593.12081

237.0

[M+H-H2O]+

537.15491

219.4

[M+HCOO]-

599.15585

249.2

[M+CH3COO]-

613.17150

248.1

[M+Na-2H]-

575.13232

233.6

[M]+

554.15710

240.9

[M]-

554.15820

240.9

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

Ethyl 3-(2,4-dibenzyloxyphenoxy)-5,7-dihydroxy-4-oxo-chromene-2-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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