CID 3082131

1,2-dihydro-alpha-santonin

Structural Information

Molecular Formula
C15H20O3
SMILES
C[C@H]1[C@@H]2CC[C@]3(CCC(=O)C(=C3[C@H]2OC1=O)C)C
InChI
InChI=1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h8,10,13H,4-7H2,1-3H3/t8-,10-,13-,15-/m0/s1
InChIKey
TYHGCPJCCQBRMP-BOCCBSBMSA-N
Compound name
(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

248.14125 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.14853 154.4
[M+Na]+ 271.13047 163.1
[M-H]- 247.13397 160.3
[M+NH4]+ 266.17507 177.0
[M+K]+ 287.10441 160.5
[M+H-H2O]+ 231.13851 150.1
[M+HCOO]- 293.13945 170.0
[M+CH3COO]- 307.15510 196.3
[M+Na-2H]- 269.11592 157.0
[M]+ 248.14070 153.3
[M]- 248.14180 153.3
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