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

literature stripe

Patent stripe

patents stripe