CID 6482360

Schembl5931840

Structural Information

Molecular Formula

C₂₆H₄₄O₄

SMILES

CCCCCCCCCCCCCCCC(=O)C1=C(C(C(=O)C(C1=O)(C)C)(C)C)O

InChI

InChI=1S/C26H44O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(27)21-22(28)25(2,3)24(30)26(4,5)23(21)29/h28H,6-19H2,1-5H3

InChIKey

LUMNBARILNRUTR-UHFFFAOYSA-N

Compound name

4-hexadecanoyl-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: 420.32397 Da
Monoisotopic Mass: 9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	421.33125	201.4
[M+Na]+	443.31319	205.9
[M-H]-	419.31669	202.1
[M+NH4]+	438.35779	215.9
[M+K]+	459.28713	201.5
[M+H-H2O]+	403.32123	196.6
[M+HCOO]-	465.32217	216.3
[M+CH3COO]-	479.33782	231.9
[M+Na-2H]-	441.29864	197.6
[M]+	420.32342	208.7
[M]-	420.32452	208.7

Literature stripe

literature stripe

Patent stripe

patents stripe