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]+ 295.190376 165.3
[M+Na]+ 317.172318 171.1
[M-H]- 293.175824 164.9
[M+NH4]+ 312.216923 178.2
[M+K]+ 333.146258 169.4
[M+H-H2O]+ 277.180360 163.7
[M+HCOO]- 339.181301 180.1
[M+CH3COO]- 353.196951 198.8
[M+Na-2H]- 315.157766 163.5
[M]+ 294.18255142 161.8
[M]- 294.18364858 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.