CID 86580096

4-[(3s,3ar,6s,6ar)-3-(3-hydroxy-4-methoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxy-phenol

Structural Information

Molecular Formula
C21H24O7
SMILES
COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O)OC)O
InChI
InChI=1S/C21H24O7/c1-24-16-5-4-11(6-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3/t13-,14-,20+,21+/m0/s1
InChIKey
KCEUOFVLKULOFN-BMHXQBNDSA-N
Compound name
4-[(3S,3aR,6S,6aR)-3-(3-hydroxy-4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.1522 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.15948 188.1
[M+Na]+ 411.14142 195.5
[M-H]- 387.14492 198.6
[M+NH4]+ 406.18602 200.6
[M+K]+ 427.11536 194.9
[M+H-H2O]+ 371.14946 182.7
[M+HCOO]- 433.15040 204.7
[M+CH3COO]- 447.16605 216.9
[M+Na-2H]- 409.12687 186.3
[M]+ 388.15165 193.8
[M]- 388.15275 193.8
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.