CID 3080635

Atractylon

Structural Information

Molecular Formula
C15H20O
SMILES
CC1=COC2=C1C[C@H]3C(=C)CCC[C@@]3(C2)C
InChI
InChI=1S/C15H20O/c1-10-5-4-6-15(3)8-14-12(7-13(10)15)11(2)9-16-14/h9,13H,1,4-8H2,2-3H3/t13-,15+/m0/s1
InChIKey
TYPSVDGIQAOBAD-DZGCQCFKSA-N
Compound name
(4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

36
References

921
Patents

216.15141 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.15869 150.3
[M+Na]+ 239.14063 162.6
[M+NH4]+ 234.18523 162.3
[M+K]+ 255.11457 154.7
[M-H]- 215.14413 155.0
[M+Na-2H]- 237.12608 154.7
[M]+ 216.15086 153.6
[M]- 216.15196 153.6
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