CID 6482364

2,2,6,6-tetraethyl-5-hydroxy-4-(3-phenylpropanoyl)cyclohex-4-ene-1,3-dione

Structural Information

Molecular Formula
C23H30O4
SMILES
CCC1(C(=C(C(=O)C(C1=O)(CC)CC)C(=O)CCC2=CC=CC=C2)O)CC
InChI
InChI=1S/C23H30O4/c1-5-22(6-2)19(25)18(20(26)23(7-3,8-4)21(22)27)17(24)15-14-16-12-10-9-11-13-16/h9-13,25H,5-8,14-15H2,1-4H3
InChIKey
CZESSVSHGMNBFB-UHFFFAOYSA-N
Compound name
2,2,6,6-tetraethyl-5-hydroxy-4-(3-phenylpropanoyl)cyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

370.21442 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.22170 186.0
[M+Na]+ 393.20364 193.1
[M-H]- 369.20714 191.3
[M+NH4]+ 388.24824 202.1
[M+K]+ 409.17758 188.9
[M+H-H2O]+ 353.21168 179.9
[M+HCOO]- 415.21262 203.4
[M+CH3COO]- 429.22827 219.0
[M+Na-2H]- 391.18909 185.5
[M]+ 370.21387 189.5
[M]- 370.21497 189.5
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.