CID 129851010

Chebi:155864

Structural Information

Molecular Formula

C₁₉H₂₈O₄

SMILES

CCCCCCCCCC(=O)CC1=CC(=C(C(=C1C=O)O)C)O

InChI

InChI=1S/C19H28O4/c1-3-4-5-6-7-8-9-10-16(21)11-15-12-18(22)14(2)19(23)17(15)13-20/h12-13,22-23H,3-11H2,1-2H3

InChIKey

FOEJULHRUDNBNT-UHFFFAOYSA-N

Compound name

2,4-dihydroxy-3-methyl-6-(2-oxoundecyl)benzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 320.19876 Da
Monoisotopic Mass: 5.3
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]+	321.206036	178.3
[M+Na]+	343.187978	184.3
[M-H]-	319.191484	178.8
[M+NH4]+	338.232583	192.0
[M+K]+	359.161918	179.9
[M+H-H2O]+	303.196020	171.7
[M+HCOO]-	365.196961	196.7
[M+CH3COO]-	379.212611	208.4
[M+Na-2H]-	341.173426	176.4
[M]+	320.19821142	183.4
[M]-	320.19930858	183.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.