PubChemLite - Sesamolin (C20H18O7)

Structural Information

Molecular Formula

SMILES

C1[C@H]2[C@H](CO[C@@H]2OC3=CC4=C(C=C3)OCO4)[C@H](O1)C5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1

InChIKey

ZZMNWJVJUKMZJY-AFHBHXEDSA-N

Compound name

5-[[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-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]+	371.11254	174.0
[M+Na]+	393.09448	185.3
[M+NH4]+	388.13908	182.3
[M+K]+	409.06842	189.7
[M-H]-	369.09798	185.8
[M+Na-2H]-	391.07993	173.7
[M]+	370.10471	179.1
[M]-	370.10581	179.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.11254

174.0

[M+Na]+

393.09448

185.3

[M+NH4]+

388.13908

182.3

[M+K]+

409.06842

189.7

[M-H]-

369.09798

185.8

[M+Na-2H]-

391.07993

173.7

[M]+

370.10471

179.1

[M]-

370.10581

179.1

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

Sesamolin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe