CID 72724

Alantolactone

Structural Information

Molecular Formula
C15H20O2
SMILES
C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3=C)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/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m0/s1
InChIKey
PXOYOCNNSUAQNS-AGNJHWRGSA-N
Compound name
(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

171
References

1410
Patents

232.14633 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.153606 152.2
[M+Na]+ 255.135548 160.1
[M-H]- 231.139054 157.8
[M+NH4]+ 250.180153 175.2
[M+K]+ 271.109488 156.9
[M+H-H2O]+ 215.143590 147.6
[M+HCOO]- 277.144531 167.7
[M+CH3COO]- 291.160181 192.9
[M+Na-2H]- 253.120996 155.1
[M]+ 232.14578142 149.1
[M]- 232.14687858 149.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.