CID 73285

Isoalantolactone

Structural Information

Molecular Formula
C15H20O2
SMILES
C[C@]12CCCC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C
InChI
InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15-/m1/s1
InChIKey
CVUANYCQTOGILD-QVHKTLOISA-N
Compound name
(3aR,4aS,8aR,9aR)-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

99
References

439
Patents

232.14633 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.15361 154.9
[M+Na]+ 255.13555 165.2
[M+NH4]+ 250.18015 165.6
[M+K]+ 271.10949 158.3
[M-H]- 231.13905 158.2
[M+Na-2H]- 253.12100 156.7
[M]+ 232.14578 157.3
[M]- 232.14688 157.3
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