CID 3064709

1,2,3,3a,4,5,8,9,9a,9b-decahydro-6-ethyl-3-hydroxy-3a-methyl-7h-benz(e)inden-7-one

Structural Information

Molecular Formula
C16H24O2
SMILES
CCC1=C2CCC3(C(C2CCC1=O)CCC3O)C
InChI
InChI=1S/C16H24O2/c1-3-10-11-8-9-16(2)13(5-7-15(16)18)12(11)4-6-14(10)17/h12-13,15,18H,3-9H2,1-2H3
InChIKey
DOTDLCMVUVGSDP-UHFFFAOYSA-N
Compound name
6-ethyl-3-hydroxy-3a-methyl-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

248.17763 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.18491 159.7
[M+Na]+ 271.16685 166.2
[M-H]- 247.17035 162.9
[M+NH4]+ 266.21145 182.6
[M+K]+ 287.14079 161.6
[M+H-H2O]+ 231.17489 154.9
[M+HCOO]- 293.17583 174.0
[M+CH3COO]- 307.19148 194.1
[M+Na-2H]- 269.15230 160.7
[M]+ 248.17708 155.2
[M]- 248.17818 155.2
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.