CID 442344

Ns00093979

Structural Information

Molecular Formula
C17H24O3
SMILES
CC1=CCCC(=C)[C@H]2CC([C@@H]2[C@H](C1=O)OC(=O)C)(C)C
InChI
InChI=1S/C17H24O3/c1-10-7-6-8-11(2)15(19)16(20-12(3)18)14-13(10)9-17(14,4)5/h8,13-14,16H,1,6-7,9H2,2-5H3/t13-,14+,16-/m1/s1
InChIKey
SXWKLEULMBLXJM-IJEWVQPXSA-N
Compound name
[(1R,2R,9S)-4,11,11-trimethyl-8-methylidene-3-oxo-2-bicyclo[7.2.0]undec-4-enyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

276.17255 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.179826 154.4
[M+Na]+ 299.161768 164.9
[M-H]- 275.165274 158.1
[M+NH4]+ 294.206373 158.5
[M+K]+ 315.135708 159.8
[M+H-H2O]+ 259.169810 150.1
[M+HCOO]- 321.170751 159.9
[M+CH3COO]- 335.186401 161.4
[M+Na-2H]- 297.147216 164.0
[M]+ 276.17200142 159.1
[M]- 276.17309858 159.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.