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

literature stripe

Patent stripe

patents stripe