CID 11722329

Myrigalone a

Structural Information

Molecular Formula
C18H20O4
SMILES
CC1C(=O)C(C(=O)C(C1=O)(C)C)C(=O)CCC2=CC=CC=C2
InChI
InChI=1S/C18H20O4/c1-11-15(20)14(17(22)18(2,3)16(11)21)13(19)10-9-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3
InChIKey
CTSXBYQFSBUGKB-UHFFFAOYSA-N
Compound name
2,2,4-trimethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

11
Patents

300.13617 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.143446 164.7
[M+Na]+ 323.125388 172.8
[M-H]- 299.128894 171.7
[M+NH4]+ 318.169993 182.2
[M+K]+ 339.099328 169.7
[M+H-H2O]+ 283.133430 158.5
[M+HCOO]- 345.134371 184.1
[M+CH3COO]- 359.150021 206.5
[M+Na-2H]- 321.110836 165.0
[M]+ 300.13562142 165.8
[M]- 300.13671858 165.8
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