CID 929262

Sclareolide

Structural Information

Molecular Formula
C16H26O2
SMILES
C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC(=O)O3)C)(C)C
InChI
InChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3/t11-,12+,15-,16+/m0/s1
InChIKey
IMKJGXCIJJXALX-SHUKQUCYSA-N
Compound name
(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

59
References

2004
Patents

250.19328 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.20056 160.2
[M+Na]+ 273.18250 169.8
[M+NH4]+ 268.22710 174.0
[M+K]+ 289.15644 159.5
[M-H]- 249.18600 163.7
[M+Na-2H]- 271.16795 165.1
[M]+ 250.19273 163.0
[M]- 250.19383 163.0
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