CID 131751854

(-)-tanacetol a

Structural Information

Molecular Formula
C17H26O4
SMILES
C/C/1=C(/CCC(=C)C(=O)CC(CC1)C(C)(C)O)\OC(=O)C
InChI
InChI=1S/C17H26O4/c1-11-7-9-16(21-13(3)18)12(2)6-8-14(10-15(11)19)17(4,5)20/h14,20H,1,6-10H2,2-5H3/b16-12+
InChIKey
IULUGGNZUILXOI-FOWTUZBSSA-N
Compound name
[(1E)-5-(2-hydroxypropan-2-yl)-2-methyl-8-methylidene-7-oxocyclodecen-1-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.1831 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.19038 167.6
[M+Na]+ 317.17232 176.1
[M+NH4]+ 312.21692 171.9
[M+K]+ 333.14626 172.2
[M-H]- 293.17582 166.6
[M+Na-2H]- 315.15777 169.1
[M]+ 294.18255 168.0
[M]- 294.18365 168.0
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.