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

literature stripe

Patent stripe

patents stripe