PubChemLite - Tribenzylgallic acid 3',4'-dichloroflavon-3-yl ester (C43H30Cl2O7)

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)Cl

InChI

InChI=1S/C43H30Cl2O7/c44-34-21-20-31(22-35(34)45)40-42(39(46)33-18-10-11-19-36(33)51-40)52-43(47)32-23-37(48-25-28-12-4-1-5-13-28)41(50-27-30-16-8-3-9-17-30)38(24-32)49-26-29-14-6-2-7-15-29/h1-24H,25-27H2

InChIKey

GMWWYEDHERPPCQ-UHFFFAOYSA-N

Compound name

[2-(3,4-dichlorophenyl)-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]+	729.14412	276.2
[M+Na]+	751.12606	281.7
[M-H]-	727.12956	292.8
[M+NH4]+	746.17066	272.2
[M+K]+	767.10000	277.6
[M+H-H2O]+	711.13410	258.6
[M+HCOO]-	773.13504	283.0
[M+CH3COO]-	787.15069	279.5
[M+Na-2H]-	749.11151	272.9
[M]+	728.13629	286.4
[M]-	728.13739	286.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

729.14412

276.2

[M+Na]+

751.12606

281.7

[M-H]-

727.12956

292.8

[M+NH4]+

746.17066

272.2

[M+K]+

767.10000

277.6

[M+H-H2O]+

711.13410

258.6

[M+HCOO]-

773.13504

283.0

[M+CH3COO]-

787.15069

279.5

[M+Na-2H]-

749.11151

272.9

[M]+

728.13629

286.4

[M]-

728.13739

286.4

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

Tribenzylgallic acid 3',4'-dichloroflavon-3-yl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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