PubChemLite - (+)-magnolin (C23H28O7)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OC)OC

InChI

InChI=1S/C23H28O7/c1-24-17-7-6-13(8-18(17)25-2)21-15-11-30-22(16(15)12-29-21)14-9-19(26-3)23(28-5)20(10-14)27-4/h6-10,15-16,21-22H,11-12H2,1-5H3/t15-,16-,21+,22+/m0/s1

InChIKey

MFIHSKBTNZNJIK-RZTYQLBFSA-N

Compound name

(3S,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan

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]+	417.19078	197.1
[M+Na]+	439.17272	204.5
[M-H]-	415.17622	209.8
[M+NH4]+	434.21732	209.7
[M+K]+	455.14666	205.0
[M+H-H2O]+	399.18076	190.8
[M+HCOO]-	461.18170	216.0
[M+CH3COO]-	475.19735	226.9
[M+Na-2H]-	437.15817	194.8
[M]+	416.18295	206.8
[M]-	416.18405	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.19078

197.1

[M+Na]+

439.17272

204.5

[M-H]-

415.17622

209.8

[M+NH4]+

434.21732

209.7

[M+K]+

455.14666

205.0

[M+H-H2O]+

399.18076

190.8

[M+HCOO]-

461.18170

216.0

[M+CH3COO]-

475.19735

226.9

[M+Na-2H]-

437.15817

194.8

[M]+

416.18295

206.8

[M]-

416.18405

206.8

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

(+)-magnolin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe