PubChemLite - Sesamin monocatechol (C19H18O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H18O6/c20-14-3-1-10(5-15(14)21)18-12-7-23-19(13(12)8-22-18)11-2-4-16-17(6-11)25-9-24-16/h1-6,12-13,18-21H,7-9H2/t12-,13-,18+,19+/m0/s1

InChIKey

CGEORJKFOZSMEZ-MBZVMHRFSA-N

Compound name

4-[(3S,3aR,6S,6aR)-6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-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]+	343.11763	172.5
[M+Na]+	365.09957	180.1
[M-H]-	341.10307	184.9
[M+NH4]+	360.14417	186.5
[M+K]+	381.07351	180.5
[M+H-H2O]+	325.10761	170.7
[M+HCOO]-	387.10855	187.0
[M+CH3COO]-	401.12420	184.4
[M+Na-2H]-	363.08502	172.4
[M]+	342.10980	175.1
[M]-	342.11090	175.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.11763

172.5

[M+Na]+

365.09957

180.1

[M-H]-

341.10307

184.9

[M+NH4]+

360.14417

186.5

[M+K]+

381.07351

180.5

[M+H-H2O]+

325.10761

170.7

[M+HCOO]-

387.10855

187.0

[M+CH3COO]-

401.12420

184.4

[M+Na-2H]-

363.08502

172.4

[M]+

342.10980

175.1

[M]-

342.11090

175.1

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

Sesamin monocatechol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe