CID 161779

Myricanol

Structural Information

Molecular Formula
C21H26O5
SMILES
COC1=C2C=C(CCCC[C@H](CCC3=CC2=C(C=C3)O)O)C(=C1OC)O
InChI
InChI=1S/C21H26O5/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/h8,10-12,15,22-24H,3-7,9H2,1-2H3/t15-/m1/s1
InChIKey
SBGBAZQAEOWGFT-OAHLLOKOSA-N
Compound name
(9R)-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,9,15-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

48
Patents

358.178 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.185276 184.6
[M+Na]+ 381.167218 190.9
[M-H]- 357.170724 181.7
[M+NH4]+ 376.211823 196.3
[M+K]+ 397.141158 187.6
[M+H-H2O]+ 341.175260 181.9
[M+HCOO]- 403.176201 195.5
[M+CH3COO]- 417.191851 207.1
[M+Na-2H]- 379.152666 186.7
[M]+ 358.17745142 182.9
[M]- 358.17854858 182.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.