CID 44566710

Chembl505152

Structural Information

Molecular Formula
C15H22O2
SMILES
C[C@@H]1CC[C@H](CC2=C(C(=O)C[C@]12O)C)C(=C)C
InChI
InChI=1S/C15H22O2/c1-9(2)12-6-5-10(3)15(17)8-14(16)11(4)13(15)7-12/h10,12,17H,1,5-8H2,2-4H3/t10-,12-,15+/m1/s1
InChIKey
ZRPQZLPROFXWRW-HCKVZZMMSA-N
Compound name
(5R,8R,8aS)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,4,5,6,7,8-hexahydroazulen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

234.16199 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.16927 150.8
[M+Na]+ 257.15121 156.6
[M-H]- 233.15471 155.2
[M+NH4]+ 252.19581 171.9
[M+K]+ 273.12515 156.1
[M+H-H2O]+ 217.15925 147.6
[M+HCOO]- 279.16019 167.2
[M+CH3COO]- 293.17584 193.8
[M+Na-2H]- 255.13666 150.6
[M]+ 234.16144 145.7
[M]- 234.16254 145.7
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

No patent data available for this compound.