PubChemLite - 3,8'-biapigenin (C30H18O10)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O

InChI

InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-12,31-36H

InChIKey

IQAMTZLKUHMPPE-UHFFFAOYSA-N

Compound name

3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-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]+	539.09728	231.3
[M+Na]+	561.07922	250.9
[M+NH4]+	556.12382	235.4
[M+K]+	577.05316	244.5
[M-H]-	537.08272	240.7
[M+Na-2H]-	559.06467	237.5
[M]+	538.08945	237.1
[M]-	538.09055	237.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.09728

231.3

[M+Na]+

561.07922

250.9

[M+NH4]+

556.12382

235.4

[M+K]+

577.05316

244.5

[M-H]-

537.08272

240.7

[M+Na-2H]-

559.06467

237.5

[M]+

538.08945

237.1

[M]-

538.09055

237.1

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

3,8'-biapigenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe