CID 131751097

1-hydroxyacorenone

Structural Information

Molecular Formula
C15H22O3
SMILES
CC1CC(=O)C(C12CC=C(C(=O)C2)C)(C(C)C)O
InChI
InChI=1S/C15H22O3/c1-9(2)15(18)13(17)7-11(4)14(15)6-5-10(3)12(16)8-14/h5,9,11,18H,6-8H2,1-4H3
InChIKey
PUPNOMJEHZIMFF-UHFFFAOYSA-N
Compound name
4-hydroxy-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-7-ene-3,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.15689 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.164166 154.9
[M+Na]+ 273.146108 163.0
[M-H]- 249.149614 159.7
[M+NH4]+ 268.190713 178.2
[M+K]+ 289.120048 160.1
[M+H-H2O]+ 233.154150 151.6
[M+HCOO]- 295.155091 172.3
[M+CH3COO]- 309.170741 193.5
[M+Na-2H]- 271.131556 155.4
[M]+ 250.15634142 152.9
[M]- 250.15743858 152.9
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.