CID 637305

[(3as,6as,8s,9ar,9bs)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate

Structural Information

Molecular Formula
C17H20O4
SMILES
CC(=O)O[C@H]1C[C@H]2[C@H](C1=C)[C@@H]3[C@@H](CCC2=C)C(=C)C(=O)O3
InChI
InChI=1S/C17H20O4/c1-8-5-6-12-9(2)17(19)21-16(12)15-10(3)14(7-13(8)15)20-11(4)18/h12-16H,1-3,5-7H2,4H3/t12-,13+,14-,15-,16-/m0/s1
InChIKey
GKMFOEIZCLMZDE-QRJUGERDSA-N
Compound name
[(3aS,6aS,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.13617 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.14345 167.8
[M+Na]+ 311.12539 173.9
[M+NH4]+ 306.16999 173.6
[M+K]+ 327.09933 174.1
[M-H]- 287.12889 168.2
[M+Na-2H]- 309.11084 165.0
[M]+ 288.13562 168.4
[M]- 288.13672 168.4
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.