PubChemLite - Sesamin dicatechol (C18H18O6)

Structural Information

Molecular Formula

SMILES

C1[C@H]2[C@H](CO[C@@H]2C3=CC(=C(C=C3)O)O)[C@H](O1)C4=CC(=C(C=C4)O)O

InChI

InChI=1S/C18H18O6/c19-13-3-1-9(5-15(13)21)17-11-7-24-18(12(11)8-23-17)10-2-4-14(20)16(22)6-10/h1-6,11-12,17-22H,7-8H2/t11-,12-,17+,18+/m0/s1

InChIKey

OQSOTSIYXPYTRE-YDOWWZDFSA-N

Compound name

4-[(3S,3aR,6S,6aR)-3-(3,4-dihydroxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]benzene-1,2-diol

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]+	331.11763	172.2
[M+Na]+	353.09957	179.6
[M-H]-	329.10307	180.2
[M+NH4]+	348.14417	185.5
[M+K]+	369.07351	177.1
[M+H-H2O]+	313.10761	167.6
[M+HCOO]-	375.10855	186.8
[M+CH3COO]-	389.12420	183.0
[M+Na-2H]-	351.08502	171.6
[M]+	330.10980	171.7
[M]-	330.11090	171.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.11763

172.2

[M+Na]+

353.09957

179.6

[M-H]-

329.10307

180.2

[M+NH4]+

348.14417

185.5

[M+K]+

369.07351

177.1

[M+H-H2O]+

313.10761

167.6

[M+HCOO]-

375.10855

186.8

[M+CH3COO]-

389.12420

183.0

[M+Na-2H]-

351.08502

171.6

[M]+

330.10980

171.7

[M]-

330.11090

171.7

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

Sesamin dicatechol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe