CID 15954357

Chembl206186

Structural Information

Molecular Formula
C18H24O5
SMILES
CO[C@H]1[C@@H](O[C@@H]2CO[C@H](O[C@H]2[C@@H]1OC)C3=CC=CC=C3)CC=C
InChI
InChI=1S/C18H24O5/c1-4-8-13-15(19-2)17(20-3)16-14(22-13)11-21-18(23-16)12-9-6-5-7-10-12/h4-7,9-10,13-18H,1,8,11H2,2-3H3/t13-,14+,15-,16+,17+,18+/m0/s1
InChIKey
KGIMLNVFEUATOT-FQESAXDCSA-N
Compound name
(2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-2-phenyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.16238 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.16966 176.4
[M+Na]+ 343.15160 181.6
[M-H]- 319.15510 184.8
[M+NH4]+ 338.19620 187.6
[M+K]+ 359.12554 182.4
[M+H-H2O]+ 303.15964 168.3
[M+HCOO]- 365.16058 190.2
[M+CH3COO]- 379.17623 208.7
[M+Na-2H]- 341.13705 180.0
[M]+ 320.16183 178.4
[M]- 320.16293 178.4
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.