PubChemLite - Bilobetin (C31H20O10)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O

InChI

InChI=1S/C31H20O10/c1-39-24-7-4-15(26-12-22(37)29-19(34)9-17(33)10-27(29)40-26)8-18(24)28-20(35)11-21(36)30-23(38)13-25(41-31(28)30)14-2-5-16(32)6-3-14/h2-13,32-36H,1H3

InChIKey

IWEIJEPIYMAGTH-UHFFFAOYSA-N

Compound name

8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

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]+	553.11293	235.2
[M+Na]+	575.09487	255.1
[M+NH4]+	570.13947	239.4
[M+K]+	591.06881	248.2
[M-H]-	551.09837	245.0
[M+Na-2H]-	573.08032	241.7
[M]+	552.10510	241.2
[M]-	552.10620	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.11293

235.2

[M+Na]+

575.09487

255.1

[M+NH4]+

570.13947

239.4

[M+K]+

591.06881

248.2

[M-H]-

551.09837

245.0

[M+Na-2H]-

573.08032

241.7

[M]+

552.10510

241.2

[M]-

552.10620

241.2

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

Bilobetin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe