CID 221071

Santonin

Structural Information

Molecular Formula
C15H18O3
SMILES
C[C@H]1[C@@H]2CC[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C
InChI
InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1
InChIKey
XJHDMGJURBVLLE-BOCCBSBMSA-N
Compound name
(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

197
References

2543
Patents

246.1256 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.13288 154.6
[M+Na]+ 269.11482 166.6
[M+NH4]+ 264.15942 165.1
[M+K]+ 285.08876 160.2
[M-H]- 245.11832 158.1
[M+Na-2H]- 267.10027 157.7
[M]+ 246.12505 157.4
[M]- 246.12615 157.4
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