CID 14707715

(3as,5s,5as,8r,8ar,9ar)-8-hydroxy-5,8-dimethyl-1-methylene-4,5,5a,6,7,8a,9,9a-octahydro-3ah-azuleno[6,5-b]furan-2-one

Structural Information

Molecular Formula
C15H22O3
SMILES
C[C@H]1C[C@H]2[C@H](C[C@@H]3[C@H]1CC[C@@]3(C)O)C(=C)C(=O)O2
InChI
InChI=1S/C15H22O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h8,10-13,17H,2,4-7H2,1,3H3/t8-,10-,11+,12+,13-,15+/m0/s1
InChIKey
IGVMZUXUYXFBLJ-ISKAZVJHSA-N
Compound name
(3aS,5S,5aS,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.15689 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.16417 156.7
[M+Na]+ 273.14611 163.1
[M-H]- 249.14961 162.5
[M+NH4]+ 268.19071 178.6
[M+K]+ 289.12005 161.6
[M+H-H2O]+ 233.15415 154.3
[M+HCOO]- 295.15509 171.0
[M+CH3COO]- 309.17074 195.1
[M+Na-2H]- 271.13156 156.3
[M]+ 250.15634 151.3
[M]- 250.15744 151.3
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.