CID 12832666

Ec 700-045-2

Structural Information

Molecular Formula

C₁₉H₃₀O₅

SMILES

CC1=CC(=C(C(=C1C(=O)CCCCCCCCCO)O)OC)OC

InChI

InChI=1S/C19H30O5/c1-14-13-16(23-2)19(24-3)18(22)17(14)15(21)11-9-7-5-4-6-8-10-12-20/h13,20,22H,4-12H2,1-3H3

InChIKey

WBYOLDFLFONXGS-UHFFFAOYSA-N

Compound name

10-hydroxy-1-(2-hydroxy-3,4-dimethoxy-6-methylphenyl)decan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 338.20932 Da
Monoisotopic Mass: 4.6
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]+	339.21660	182.7
[M+Na]+	361.19854	188.2
[M-H]-	337.20204	183.0
[M+NH4]+	356.24314	195.6
[M+K]+	377.17248	185.0
[M+H-H2O]+	321.20658	175.7
[M+HCOO]-	383.20752	201.0
[M+CH3COO]-	397.22317	211.3
[M+Na-2H]-	359.18399	180.8
[M]+	338.20877	189.9
[M]-	338.20987	189.9

Literature stripe

literature stripe

Patent stripe

patents stripe