CID 17754707

Coniferyl (e)-8-methyl-6-nonenoate

Structural Information

Molecular Formula

C₂₀H₂₈O₄

SMILES

CC(C)/C=C/CCCCC(=O)OC/C=C/C1=CC(=C(C=C1)O)OC

InChI

InChI=1S/C20H28O4/c1-16(2)9-6-4-5-7-11-20(22)24-14-8-10-17-12-13-18(21)19(15-17)23-3/h6,8-10,12-13,15-16,21H,4-5,7,11,14H2,1-3H3/b9-6+,10-8+

InChIKey

ZEWSMOFWZCBFSU-OAMUUVBCSA-N

Compound name

[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (E)-8-methylnon-6-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 73
Patents: 332.19876 Da
Monoisotopic Mass: 4.8
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]+	333.206036	183.3
[M+Na]+	355.187978	187.8
[M-H]-	331.191484	184.4
[M+NH4]+	350.232583	196.7
[M+K]+	371.161918	183.7
[M+H-H2O]+	315.196020	176.0
[M+HCOO]-	377.196961	202.2
[M+CH3COO]-	391.212611	209.4
[M+Na-2H]-	353.173426	181.4
[M]+	332.19821142	188.3
[M]-	332.19930858	188.3

Literature stripe

literature stripe

Patent stripe

patents stripe