CID 6482358

4-decanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione

Structural Information

Molecular Formula
C20H32O4
SMILES
CCCCCCCCCC(=O)C1=C(C(C(=O)C(C1=O)(C)C)(C)C)O
InChI
InChI=1S/C20H32O4/c1-6-7-8-9-10-11-12-13-14(21)15-16(22)19(2,3)18(24)20(4,5)17(15)23/h22H,6-13H2,1-5H3
InChIKey
TWALKIRRGNQGET-UHFFFAOYSA-N
Compound name
4-decanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

336.23007 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.23735 175.3
[M+Na]+ 359.21929 182.5
[M-H]- 335.22279 177.3
[M+NH4]+ 354.26389 193.4
[M+K]+ 375.19323 179.4
[M+H-H2O]+ 319.22733 171.6
[M+HCOO]- 381.22827 192.2
[M+CH3COO]- 395.24392 214.3
[M+Na-2H]- 357.20474 174.5
[M]+ 336.22952 180.5
[M]- 336.23062 180.5
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.