PubChemLite - Cleistanthin (C28H28O11)

Structural Information

Molecular Formula

SMILES

COC1COC(C(C1OC)O)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C28H28O11/c1-31-18-8-14-15(9-19(18)32-2)25(39-28-24(29)26(34-4)21(33-3)11-36-28)16-10-35-27(30)23(16)22(14)13-5-6-17-20(7-13)38-12-37-17/h5-9,21,24,26,28-29H,10-12H2,1-4H3

InChIKey

FCOQWUOWHWHTJP-UHFFFAOYSA-N

Compound name

9-(1,3-benzodioxol-5-yl)-4-(3-hydroxy-4,5-dimethoxyoxan-2-yl)oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-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]+	541.17043	221.0
[M+Na]+	563.15237	227.5
[M-H]-	539.15587	235.2
[M+NH4]+	558.19697	226.3
[M+K]+	579.12631	231.2
[M+H-H2O]+	523.16041	215.1
[M+HCOO]-	585.16135	231.0
[M+CH3COO]-	599.17700	229.5
[M+Na-2H]-	561.13782	218.8
[M]+	540.16260	232.3
[M]-	540.16370	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.17043

221.0

[M+Na]+

563.15237

227.5

[M-H]-

539.15587

235.2

[M+NH4]+

558.19697

226.3

[M+K]+

579.12631

231.2

[M+H-H2O]+

523.16041

215.1

[M+HCOO]-

585.16135

231.0

[M+CH3COO]-

599.17700

229.5

[M+Na-2H]-

561.13782

218.8

[M]+

540.16260

232.3

[M]-

540.16370

232.3

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

Cleistanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe