CID 127009

146494-40-8

Structural Information

Molecular Formula

C₂₀H₂₄O₄

SMILES

CC(C)(CO)C1CCC(CC1)C2=C(C3=CC=CC=C3C(=O)C2=O)O

InChI

InChI=1S/C20H24O4/c1-20(2,11-21)13-9-7-12(8-10-13)16-17(22)14-5-3-4-6-15(14)18(23)19(16)24/h3-6,12-13,21-22H,7-11H2,1-2H3

InChIKey

OUTQNLQNBMLELC-UHFFFAOYSA-N

Compound name

4-hydroxy-3-[4-(1-hydroxy-2-methylpropan-2-yl)cyclohexyl]naphthalene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 0
Patents: 328.16745 Da
Monoisotopic Mass: 3.6
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]+	329.174726	177.4
[M+Na]+	351.156668	182.9
[M-H]-	327.160174	181.6
[M+NH4]+	346.201273	191.1
[M+K]+	367.130608	178.2
[M+H-H2O]+	311.164710	170.6
[M+HCOO]-	373.165651	190.1
[M+CH3COO]-	387.181301	207.6
[M+Na-2H]-	349.142116	178.3
[M]+	328.16690142	173.8
[M]-	328.16799858	173.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.