CID 46917407

Sesamin monocatechol

Structural Information

Molecular Formula
C19H18O6
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

compound 2d structure
1
Annotation Hits

6
References

13
Patents

342.11035 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.