CID 72307

Sesamin

Structural Information

Molecular Formula
C20H18O6
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

compound 2d structure
6
Annotation Hits

567
References

7801
Patents

354.11035 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

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

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.