PubChemLite - Tribenzylgallic acid 4'-chloroflavon-3-yl ester (C43H31ClO7)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC2=CC(=CC(=C2OCC3=CC=CC=C3)OCC4=CC=CC=C4)C(=O)OC5=C(OC6=CC=CC=C6C5=O)C7=CC=C(C=C7)Cl

InChI

InChI=1S/C43H31ClO7/c44-34-22-20-32(21-23-34)40-42(39(45)35-18-10-11-19-36(35)50-40)51-43(46)33-24-37(47-26-29-12-4-1-5-13-29)41(49-28-31-16-8-3-9-17-31)38(25-33)48-27-30-14-6-2-7-15-30/h1-25H,26-28H2

InChIKey

IQUCXWXOSDOCQZ-UHFFFAOYSA-N

Compound name

[2-(4-chlorophenyl)-4-oxochromen-3-yl] 3,4,5-tris(phenylmethoxy)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]+	695.18312	272.5
[M+Na]+	717.16506	276.6
[M-H]-	693.16856	289.5
[M+NH4]+	712.20966	268.5
[M+K]+	733.13900	272.5
[M+H-H2O]+	677.17310	254.3
[M+HCOO]-	739.17404	283.7
[M+CH3COO]-	753.18969	275.9
[M+Na-2H]-	715.15051	270.2
[M]+	694.17529	279.7
[M]-	694.17639	279.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

695.18312

272.5

[M+Na]+

717.16506

276.6

[M-H]-

693.16856

289.5

[M+NH4]+

712.20966

268.5

[M+K]+

733.13900

272.5

[M+H-H2O]+

677.17310

254.3

[M+HCOO]-

739.17404

283.7

[M+CH3COO]-

753.18969

275.9

[M+Na-2H]-

715.15051

270.2

[M]+

694.17529

279.7

[M]-

694.17639

279.7

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

Tribenzylgallic acid 4'-chloroflavon-3-yl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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