CID 113057

63134-27-0

Structural Information

Molecular Formula

C₂₂H₃₆O₃

SMILES

CCCCCCCCC1=CC(=C(C=C1O)C(=O)CCCCCCC)O

InChI

InChI=1S/C22H36O3/c1-3-5-7-9-11-12-14-18-16-22(25)19(17-21(18)24)20(23)15-13-10-8-6-4-2/h16-17,24-25H,3-15H2,1-2H3

InChIKey

DCJOHKAKSCTBKS-UHFFFAOYSA-N

Compound name

1-(2,5-dihydroxy-4-octylphenyl)octan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 348.26645 Da
Monoisotopic Mass: 8.5
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]+	349.27373	191.3
[M+Na]+	371.25567	194.9
[M-H]-	347.25917	190.7
[M+NH4]+	366.30027	203.7
[M+K]+	387.22961	189.7
[M+H-H2O]+	331.26371	184.0
[M+HCOO]-	393.26465	208.3
[M+CH3COO]-	407.28030	214.7
[M+Na-2H]-	369.24112	188.3
[M]+	348.26590	196.3
[M]-	348.26700	196.3

Literature stripe

literature stripe

Patent stripe

patents stripe