PubChemLite - Sesamin (C20H18O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1

InChIKey

PEYUIKBAABKQKQ-AFHBHXEDSA-N

Compound name

5-[(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-benzodioxole

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]+	355.11763	171.0
[M+Na]+	377.09957	178.7
[M-H]-	353.10307	187.2
[M+NH4]+	372.14417	185.3
[M+K]+	393.07351	182.0
[M+H-H2O]+	337.10761	173.0
[M+HCOO]-	399.10855	185.1
[M+CH3COO]-	413.12420	183.7
[M+Na-2H]-	375.08502	170.1
[M]+	354.10980	176.3
[M]-	354.11090	176.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.11763

171.0

[M+Na]+

377.09957

178.7

[M-H]-

353.10307

187.2

[M+NH4]+

372.14417

185.3

[M+K]+

393.07351

182.0

[M+H-H2O]+

337.10761

173.0

[M+HCOO]-

399.10855

185.1

[M+CH3COO]-

413.12420

183.7

[M+Na-2H]-

375.08502

170.1

[M]+

354.10980

176.3

[M]-

354.11090

176.3

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

Sesamin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe