CID 5275907

Petasol

Structural Information

Molecular Formula
C15H22O2
SMILES
C[C@H]1[C@@H](CCC2=CC(=O)[C@@H](C[C@]12C)C(=C)C)O
InChI
InChI=1S/C15H22O2/c1-9(2)12-8-15(4)10(3)13(16)6-5-11(15)7-14(12)17/h7,10,12-13,16H,1,5-6,8H2,2-4H3/t10-,12-,13+,15+/m0/s1
InChIKey
AJFPOVBARCSOLH-MUYACECFSA-N
Compound name
(3S,4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

43
Patents

234.16199 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.169266 153.4
[M+Na]+ 257.151208 160.1
[M-H]- 233.154714 156.2
[M+NH4]+ 252.195813 174.2
[M+K]+ 273.125148 156.6
[M+H-H2O]+ 217.159250 148.9
[M+HCOO]- 279.160191 168.2
[M+CH3COO]- 293.175841 193.3
[M+Na-2H]- 255.136656 154.6
[M]+ 234.16144142 149.3
[M]- 234.16253858 149.3
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