CID 45267260

Isoshonanin

Structural Information

Molecular Formula
C20H22O5
SMILES
COC1=C(C=C2[C@@H]([C@H]3COC[C@@H]3CC2=C1)C4=CC(=C(C=C4)O)OC)O
InChI
InChI=1S/C20H22O5/c1-23-18-6-11(3-4-16(18)21)20-14-8-17(22)19(24-2)7-12(14)5-13-9-25-10-15(13)20/h3-4,6-8,13,15,20-22H,5,9-10H2,1-2H3/t13-,15-,20-/m0/s1
InChIKey
ACZXQXPBLQFZRP-KPHUOKFYSA-N
Compound name
(3aR,9S,9aR)-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzofuran-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

342.14673 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.15401 178.5
[M+Na]+ 365.13595 186.0
[M-H]- 341.13945 185.3
[M+NH4]+ 360.18055 193.4
[M+K]+ 381.10989 182.8
[M+H-H2O]+ 325.14399 171.8
[M+HCOO]- 387.14493 193.5
[M+CH3COO]- 401.16058 189.0
[M+Na-2H]- 363.12140 179.7
[M]+ 342.14618 180.2
[M]- 342.14728 180.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.