Sesamolinol (C20H20O7)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)O[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O

InChI

InChI=1S/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m0/s1

InChIKey

OJVGWDJIYBTWDS-AFHBHXEDSA-N

Compound name

4-[[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-2-methoxyphenol

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]+	373.128176	178.9
[M+Na]+	395.110118	186.1
[M-H]-	371.113624	192.4
[M+NH4]+	390.154723	192.2
[M+K]+	411.084058	187.9
[M+H-H2O]+	355.118160	176.7
[M+HCOO]-	417.119101	194.6
[M+CH3COO]-	431.134751	190.8
[M+Na-2H]-	393.095566	178.9
[M]+	372.12035142	184.8
[M]-	372.12144858	184.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.128176

178.9

[M+Na]+

395.110118

186.1

[M-H]-

371.113624

192.4

[M+NH4]+

390.154723

192.2

[M+K]+

411.084058

187.9

[M+H-H2O]+

355.118160

176.7

[M+HCOO]-

417.119101

194.6

[M+CH3COO]-

431.134751

190.8

[M+Na-2H]-

393.095566

178.9

[M]+

372.12035142

184.8

[M]-

372.12144858

184.8

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

Sesamolinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe