PubChemLite - Chembl5289162 (C32H20O10)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=C(C(=O)O2)C(C3=CC=C(C=C3)O)C4=C(C5=CC=CC=C5OC4=O)OC(=O)C6=CC(=C(C=C6)O)O)O

InChI

InChI=1S/C32H20O10/c33-18-12-9-16(10-13-18)25(26-28(36)19-5-1-3-7-23(19)40-31(26)38)27-29(20-6-2-4-8-24(20)41-32(27)39)42-30(37)17-11-14-21(34)22(35)15-17/h1-15,25,33-36H

InChIKey

XDHMTQLGEKCLLX-UHFFFAOYSA-N

Compound name

[3-[(4-hydroxy-2-oxochromen-3-yl)-(4-hydroxyphenyl)methyl]-2-oxochromen-4-yl] 3,4-dihydroxybenzoate

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]+	565.11293	232.7
[M+Na]+	587.09487	240.2
[M-H]-	563.09837	244.7
[M+NH4]+	582.13947	231.8
[M+K]+	603.06881	240.3
[M+H-H2O]+	547.10291	219.3
[M+HCOO]-	609.10385	244.6
[M+CH3COO]-	623.11950	239.1
[M+Na-2H]-	585.08032	234.2
[M]+	564.10510	238.9
[M]-	564.10620	238.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.11293

232.7

[M+Na]+

587.09487

240.2

[M-H]-

563.09837

244.7

[M+NH4]+

582.13947

231.8

[M+K]+

603.06881

240.3

[M+H-H2O]+

547.10291

219.3

[M+HCOO]-

609.10385

244.6

[M+CH3COO]-

623.11950

239.1

[M+Na-2H]-

585.08032

234.2

[M]+

564.10510

238.9

[M]-

564.10620

238.9

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

Chembl5289162

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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