CID 5275908

6-dehydropetasol

Structural Information

Molecular Formula
C15H20O2
SMILES
C[C@H]1[C@@H](CCC2=CC(=O)C(=C[C@]12C)C(=C)C)O
InChI
InChI=1S/C15H20O2/c1-9(2)12-8-15(4)10(3)13(16)6-5-11(15)7-14(12)17/h7-8,10,13,16H,1,5-6H2,2-4H3/t10-,13+,15+/m0/s1
InChIKey
MMDLQPKGJNEWIM-PSOPSSQASA-N
Compound name
(4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

232.14633 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.15361 151.7
[M+Na]+ 255.13555 159.5
[M-H]- 231.13905 154.9
[M+NH4]+ 250.18015 172.7
[M+K]+ 271.10949 155.8
[M+H-H2O]+ 215.14359 147.1
[M+HCOO]- 277.14453 168.1
[M+CH3COO]- 291.16018 192.9
[M+Na-2H]- 253.12100 153.9
[M]+ 232.14578 149.1
[M]- 232.14688 149.1
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