PubChemLite - Magnolignan i (C33H30O6)

Structural Information

Molecular Formula

SMILES

C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)C3C(C4=CC(=CC(=C4O3)C5=C(C=CC(=C5)CC=C)O)O)CO)O

InChI

InChI=1S/C33H30O6/c1-3-5-19-7-10-29(36)23(13-19)25-15-21(9-12-31(25)38)32-28(18-34)27-17-22(35)16-26(33(27)39-32)24-14-20(6-4-2)8-11-30(24)37/h3-4,7-17,28,32,34-38H,1-2,5-6,18H2

InChIKey

JLQQJIWDVGIGMI-UHFFFAOYSA-N

Compound name

2-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]-3-(hydroxymethyl)-7-(2-hydroxy-5-prop-2-enylphenyl)-2,3-dihydro-1-benzofuran-5-ol

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]+	523.21148	231.1
[M+Na]+	545.19342	237.7
[M-H]-	521.19692	239.9
[M+NH4]+	540.23802	235.1
[M+K]+	561.16736	230.6
[M+H-H2O]+	505.20146	221.6
[M+HCOO]-	567.20240	242.8
[M+CH3COO]-	581.21805	237.1
[M+Na-2H]-	543.17887	224.9
[M]+	522.20365	232.2
[M]-	522.20475	232.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.21148

231.1

[M+Na]+

545.19342

237.7

[M-H]-

521.19692

239.9

[M+NH4]+

540.23802

235.1

[M+K]+

561.16736

230.6

[M+H-H2O]+

505.20146

221.6

[M+HCOO]-

567.20240

242.8

[M+CH3COO]-

581.21805

237.1

[M+Na-2H]-

543.17887

224.9

[M]+

522.20365

232.2

[M]-

522.20475

232.2

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

Magnolignan i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe