PubChemLite - 5'-methoxybilobetin (C32H22O11)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)O)C5=CC(=O)C6=C(C=C(C=C6O5)O)O

InChI

InChI=1S/C32H22O11/c1-40-27-8-15(25-12-22(38)29-19(35)9-17(34)10-26(29)42-25)7-18(31(27)41-2)28-20(36)11-21(37)30-23(39)13-24(43-32(28)30)14-3-5-16(33)6-4-14/h3-13,33-37H,1-2H3

InChIKey

RQNXAFVREOYDNA-UHFFFAOYSA-N

Compound name

8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2,3-dimethoxyphenyl]-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]+	583.12348	242.4
[M+Na]+	605.10542	252.2
[M-H]-	581.10892	254.4
[M+NH4]+	600.15002	241.1
[M+K]+	621.07936	253.0
[M+H-H2O]+	565.11346	228.3
[M+HCOO]-	627.11440	254.1
[M+CH3COO]-	641.13005	248.9
[M+Na-2H]-	603.09087	242.6
[M]+	582.11565	251.8
[M]-	582.11675	251.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.12348

242.4

[M+Na]+

605.10542

252.2

[M-H]-

581.10892

254.4

[M+NH4]+

600.15002

241.1

[M+K]+

621.07936

253.0

[M+H-H2O]+

565.11346

228.3

[M+HCOO]-

627.11440

254.1

[M+CH3COO]-

641.13005

248.9

[M+Na-2H]-

603.09087

242.6

[M]+

582.11565

251.8

[M]-

582.11675

251.8

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

5'-methoxybilobetin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe