CID 161748

Myricanone

Structural Information

Molecular Formula
C21H24O5
SMILES
COC1=C2C=C(CCCCC(=O)CCC3=CC2=C(C=C3)O)C(=C1OC)O
InChI
InChI=1S/C21H24O5/c1-25-20-17-12-14(19(24)21(20)26-2)5-3-4-6-15(22)9-7-13-8-10-18(23)16(17)11-13/h8,10-12,23-24H,3-7,9H2,1-2H3
InChIKey
ZTSNTUQTNQSIDC-UHFFFAOYSA-N
Compound name
3,15-dihydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

66
Patents

356.16238 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.16966 178.7
[M+Na]+ 379.15160 191.1
[M+NH4]+ 374.19620 185.4
[M+K]+ 395.12554 184.2
[M-H]- 355.15510 179.9
[M+Na-2H]- 377.13705 180.6
[M]+ 356.16183 180.5
[M]- 356.16293 180.5
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

patents stripe