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 164.6
[M+Na]+ 311.12539 170.8
[M-H]- 287.12889 171.6
[M+NH4]+ 306.16999 183.7
[M+K]+ 327.09933 169.9
[M+H-H2O]+ 271.13343 162.2
[M+HCOO]- 333.13437 179.4
[M+CH3COO]- 347.15002 204.8
[M+Na-2H]- 309.11084 161.1
[M]+ 288.13562 160.5
[M]- 288.13672 160.5
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.