CID 75079051

Petasitolone

Structural Information

Molecular Formula
C15H24O2
SMILES
CC1CCCC2C1(C=C(C(=O)C2)C(C)(C)O)C
InChI
InChI=1S/C15H24O2/c1-10-6-5-7-11-8-13(16)12(14(2,3)17)9-15(10,11)4/h9-11,17H,5-8H2,1-4H3
InChIKey
LYFRYUAWUBLCKH-UHFFFAOYSA-N
Compound name
3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

236.17763 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.184906 155.8
[M+Na]+ 259.166848 162.0
[M-H]- 235.170354 158.4
[M+NH4]+ 254.211453 176.5
[M+K]+ 275.140788 159.1
[M+H-H2O]+ 219.174890 151.4
[M+HCOO]- 281.175831 169.9
[M+CH3COO]- 295.191481 192.3
[M+Na-2H]- 257.152296 159.7
[M]+ 236.17708142 152.3
[M]- 236.17817858 152.3
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.