CID 92119

Ambrosin

Structural Information

Molecular Formula
C15H18O3
SMILES
C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C2=C
InChI
InChI=1S/C15H18O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h6-8,10-11,13H,2,4-5H2,1,3H3/t8-,10-,11-,13+,15-/m0/s1
InChIKey
IFXGCKRDLITNAU-JHSUYXJUSA-N
Compound name
(3aS,6S,6aR,9aR,9bR)-6,9a-dimethyl-3-methylidene-3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-2,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

182
Patents

246.1256 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.132876 153.4
[M+Na]+ 269.114818 161.4
[M-H]- 245.118324 160.9
[M+NH4]+ 264.159423 176.1
[M+K]+ 285.088758 160.1
[M+H-H2O]+ 229.122860 150.9
[M+HCOO]- 291.123801 170.7
[M+CH3COO]- 305.139451 196.3
[M+Na-2H]- 267.100266 154.2
[M]+ 246.12505142 150.4
[M]- 246.12614858 150.4
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

patents stripe