CID 168432212

Chebi:195469

Structural Information

Molecular Formula

C₁₉H₃₂O₃

SMILES

CCCCCCC1=C(C=C(C=C1O)CCCCCCCO)O

InChI

InChI=1S/C19H32O3/c1-2-3-4-9-12-17-18(21)14-16(15-19(17)22)11-8-6-5-7-10-13-20/h14-15,20-22H,2-13H2,1H3

InChIKey

PSNHHFAYKAKYQW-UHFFFAOYSA-N

Compound name

2-hexyl-5-(7-hydroxyheptyl)benzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 308.23514 Da
Monoisotopic Mass: 6.1
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]+	309.242416	179.3
[M+Na]+	331.224358	183.7
[M-H]-	307.227864	177.7
[M+NH4]+	326.268963	192.7
[M+K]+	347.198298	178.3
[M+H-H2O]+	291.232400	172.6
[M+HCOO]-	353.233341	196.5
[M+CH3COO]-	367.248991	203.3
[M+Na-2H]-	329.209806	178.5
[M]+	308.23459142	182.6
[M]-	308.23568858	182.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.