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]+ 321.169656 176.4
[M+Na]+ 343.151598 181.6
[M-H]- 319.155104 184.8
[M+NH4]+ 338.196203 187.6
[M+K]+ 359.125538 182.4
[M+H-H2O]+ 303.159640 168.3
[M+HCOO]- 365.160581 190.2
[M+CH3COO]- 379.176231 208.7
[M+Na-2H]- 341.137046 180.0
[M]+ 320.16183142 178.4
[M]- 320.16292858 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.