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
6
Annotation Hits

59
References

2099
Patents

250.19328 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.200556 157.7
[M+Na]+ 273.182498 165.0
[M-H]- 249.186004 162.9
[M+NH4]+ 268.227103 183.6
[M+K]+ 289.156438 162.6
[M+H-H2O]+ 233.190540 153.3
[M+HCOO]- 295.191481 171.1
[M+CH3COO]- 309.207131 195.5
[M+Na-2H]- 271.167946 162.0
[M]+ 250.19273142 154.6
[M]- 250.19382858 154.6
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

patents stripe