CID 439802

1,2-dihydrosantonin

Structural Information

Molecular Formula
C15H20O3
SMILES
C[C@H]1[C@@H]2CC[C@]3(C=CC(=C(C3[C@H]2OC1=O)C)O)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/h5,7-8,10,12-13,16H,4,6H2,1-3H3/t8-,10-,12?,13-,15-/m0/s1
InChIKey
KTZIVFXVIOPPCI-UZDABKLJSA-N
Compound name
(3S,3aS,5aS,9bS)-8-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

248.14125 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.14853 155.2
[M+Na]+ 271.13047 164.1
[M-H]- 247.13397 160.1
[M+NH4]+ 266.17507 177.2
[M+K]+ 287.10441 161.2
[M+H-H2O]+ 231.13851 150.9
[M+HCOO]- 293.13945 170.5
[M+CH3COO]- 307.15510 194.2
[M+Na-2H]- 269.11592 158.2
[M]+ 248.14070 154.4
[M]- 248.14180 154.4
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

No patent data available for this compound.