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]+ 297.20604 168.3
[M+Na]+ 319.18798 173.3
[M-H]- 295.19148 166.4
[M+NH4]+ 314.23258 180.5
[M+K]+ 335.16192 171.4
[M+H-H2O]+ 279.19602 166.8
[M+HCOO]- 341.19696 181.3
[M+CH3COO]- 355.21261 197.2
[M+Na-2H]- 317.17343 165.8
[M]+ 296.19821 163.6
[M]- 296.19931 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.