CID 443019

Sesamolinol

Structural Information

Molecular Formula
C20H20O7
SMILES
COC1=C(C=CC(=C1)O[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O
InChI
InChI=1S/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m0/s1
InChIKey
OJVGWDJIYBTWDS-AFHBHXEDSA-N
Compound name
4-[[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-2-methoxyphenol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

443
Patents

372.1209 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.128176 178.9
[M+Na]+ 395.110118 186.1
[M-H]- 371.113624 192.4
[M+NH4]+ 390.154723 192.2
[M+K]+ 411.084058 187.9
[M+H-H2O]+ 355.118160 176.7
[M+HCOO]- 417.119101 194.6
[M+CH3COO]- 431.134751 190.8
[M+Na-2H]- 393.095566 178.9
[M]+ 372.12035142 184.8
[M]- 372.12144858 184.8
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.