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 165.3
[M+Na]+ 317.17232 171.1
[M-H]- 293.17582 164.9
[M+NH4]+ 312.21692 178.2
[M+K]+ 333.14626 169.4
[M+H-H2O]+ 277.18036 163.7
[M+HCOO]- 339.18130 180.1
[M+CH3COO]- 353.19695 198.8
[M+Na-2H]- 315.15777 163.5
[M]+ 294.18255 161.8
[M]- 294.18365 161.8
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.