CID 168432211

Chebi:195467

Structural Information

Molecular Formula

C₁₇H₂₈O₃

SMILES

CCCCCCC1=C(C=C(C=C1O)CCCCCO)O

InChI

InChI=1S/C17H28O3/c1-2-3-4-7-10-15-16(19)12-14(13-17(15)20)9-6-5-8-11-18/h12-13,18-20H,2-11H2,1H3

InChIKey

YMIICUFIBSCUQA-UHFFFAOYSA-N

Compound name

2-hexyl-5-(5-hydroxypentyl)benzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 280.20386 Da
Monoisotopic Mass: 5.0
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]+	281.211136	170.3
[M+Na]+	303.193078	175.6
[M-H]-	279.196584	169.2
[M+NH4]+	298.237683	185.0
[M+K]+	319.167018	170.8
[M+H-H2O]+	263.201120	164.0
[M+HCOO]-	325.202061	188.3
[M+CH3COO]-	339.217711	197.3
[M+Na-2H]-	301.178526	170.6
[M]+	280.20331142	173.0
[M]-	280.20440858	173.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.