Sesaminol (C20H18O7)

Structural Information

Molecular Formula

SMILES

C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3O)OCO4)[C@H](O1)C5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C20H18O7/c21-14-5-18-17(26-9-27-18)4-11(14)20-13-7-22-19(12(13)6-23-20)10-1-2-15-16(3-10)25-8-24-15/h1-5,12-13,19-21H,6-9H2/t12-,13-,19+,20+/m0/s1

InChIKey

KQRXQIPRDKVZPW-ISZNXKAUSA-N

Compound name

6-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-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]+	371.112536	173.9
[M+Na]+	393.094478	181.7
[M-H]-	369.097984	189.4
[M+NH4]+	388.139083	187.2
[M+K]+	409.068418	184.8
[M+H-H2O]+	353.102520	176.4
[M+HCOO]-	415.103461	186.7
[M+CH3COO]-	429.119111	186.2
[M+Na-2H]-	391.079926	172.7
[M]+	370.10471142	179.5
[M]-	370.10580858	179.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.112536

173.9

[M+Na]+

393.094478

181.7

[M-H]-

369.097984

189.4

[M+NH4]+

388.139083

187.2

[M+K]+

409.068418

184.8

[M+H-H2O]+

353.102520

176.4

[M+HCOO]-

415.103461

186.7

[M+CH3COO]-

429.119111

186.2

[M+Na-2H]-

391.079926

172.7

[M]+

370.10471142

179.5

[M]-

370.10580858

179.5

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

Sesaminol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe