CID 131751660

Tanecetol b [1s-(1r*,4s*,5e,9s*)]

Structural Information

Molecular Formula
C17H28O4
SMILES
C/C/1=C(/CCC(=C)C(CC(CC1)C(C)(C)O)O)\OC(=O)C
InChI
InChI=1S/C17H28O4/c1-11-7-9-16(21-13(3)18)12(2)6-8-14(10-15(11)19)17(4,5)20/h14-15,19-20H,1,6-10H2,2-5H3/b16-12+
InChIKey
QZYCUDRAMHSVOE-FOWTUZBSSA-N
Compound name
[(1E)-7-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyl-8-methylidenecyclodecen-1-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.19876 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.206036 168.3
[M+Na]+ 319.187978 173.3
[M-H]- 295.191484 166.4
[M+NH4]+ 314.232583 180.5
[M+K]+ 335.161918 171.4
[M+H-H2O]+ 279.196020 166.8
[M+HCOO]- 341.196961 181.3
[M+CH3COO]- 355.212611 197.2
[M+Na-2H]- 317.173426 165.8
[M]+ 296.19821142 163.6
[M]- 296.19930858 163.6
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.