CID 11472344

Refchem:1092822

Structural Information

Molecular Formula

C₁₈H₂₈O₄

SMILES

CCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O

InChI

InChI=1S/C18H28O4/c1-3-4-5-6-7-15(19)13-16(20)10-8-14-9-11-17(21)18(12-14)22-2/h9,11-12,15,19,21H,3-8,10,13H2,1-2H3

InChIKey

BJUICGMKNZDPOT-UHFFFAOYSA-N

Compound name

5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)undecan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 11
Patents: 308.19876 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]+	309.206036	177.0
[M+Na]+	331.187978	181.1
[M-H]-	307.191484	176.9
[M+NH4]+	326.232583	190.6
[M+K]+	347.161918	177.9
[M+H-H2O]+	291.196020	170.1
[M+HCOO]-	353.196961	194.6
[M+CH3COO]-	367.212611	204.5
[M+Na-2H]-	329.173426	175.6
[M]+	308.19821142	181.0
[M]-	308.19930858	181.0

Literature stripe

literature stripe

Patent stripe

patents stripe