PubChemLite - Agathisflavone (C30H18O10)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O)O

InChI

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

InChIKey

BACLASYRJRZXMY-UHFFFAOYSA-N

Compound name

8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-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	230.2
[M+Na]+	561.07922	240.5
[M-H]-	537.08272	241.2
[M+NH4]+	556.12382	230.2
[M+K]+	577.05316	239.5
[M+H-H2O]+	521.08726	217.3
[M+HCOO]-	583.08820	241.4
[M+CH3COO]-	597.10385	237.2
[M+Na-2H]-	559.06467	231.6
[M]+	538.08945	236.1
[M]-	538.09055	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.09728

230.2

[M+Na]+

561.07922

240.5

[M-H]-

537.08272

241.2

[M+NH4]+

556.12382

230.2

[M+K]+

577.05316

239.5

[M+H-H2O]+

521.08726

217.3

[M+HCOO]-

583.08820

241.4

[M+CH3COO]-

597.10385

237.2

[M+Na-2H]-

559.06467

231.6

[M]+

538.08945

236.1

[M]-

538.09055

236.1

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

Agathisflavone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe