CID 6420999

(3r,8e)-3-hydroxy-5,8-megastigmadien-7-one

Structural Information

Molecular Formula
C13H20O2
SMILES
C/C=C/C(=O)C1=C(CC(CC1(C)C)O)C
InChI
InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3/b6-5+
InChIKey
UPRXEFYRIACHQZ-AATRIKPKSA-N
Compound name
(E)-1-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

53
Patents

208.14633 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.15361 149.2
[M+Na]+ 231.13555 160.2
[M+NH4]+ 226.18015 158.1
[M+K]+ 247.10949 152.5
[M-H]- 207.13905 150.1
[M+Na-2H]- 229.12100 154.1
[M]+ 208.14578 151.0
[M]- 208.14688 151.0
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

patents stripe