CID 52929817

Sugeonyl acetate

Structural Information

Molecular Formula
C17H24O3
SMILES
C[C@@H]1CC[C@@H]2[C@@H](C3=C(C(=O)C[C@]13C2(C)C)C)OC(=O)C
InChI
InChI=1S/C17H24O3/c1-9-6-7-12-15(20-11(3)18)14-10(2)13(19)8-17(9,14)16(12,4)5/h9,12,15H,6-8H2,1-5H3/t9-,12-,15+,17+/m1/s1
InChIKey
FHGRIGPOCXOGPU-BSMYWONQSA-N
Compound name
[(1R,6S,7S,10R)-4,10,11,11-tetramethyl-3-oxo-6-tricyclo[5.3.1.01,5]undec-4-enyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

276.17255 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.17983 163.8
[M+Na]+ 299.16177 173.0
[M-H]- 275.16527 168.8
[M+NH4]+ 294.20637 190.7
[M+K]+ 315.13571 169.4
[M+H-H2O]+ 259.16981 161.1
[M+HCOO]- 321.17075 180.8
[M+CH3COO]- 335.18640 203.0
[M+Na-2H]- 297.14722 163.9
[M]+ 276.17200 166.5
[M]- 276.17310 166.5
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

patents stripe