CID 22483642

Chembl4092175

Structural Information

Molecular Formula

C₂₂H₃₄O₄

SMILES

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

InChI

InChI=1S/C22H34O4/c1-3-4-5-6-7-8-9-10-11-12-17-26-22(24)16-14-19-13-15-20(23)21(18-19)25-2/h13-16,18,23H,3-12,17H2,1-2H3/b16-14+

InChIKey

GSGVKEOQRLQPPH-JQIJEIRASA-N

Compound name

dodecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 362.2457 Da
Monoisotopic Mass: 7.4
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]+	363.25298	193.5
[M+Na]+	385.23492	196.9
[M-H]-	361.23842	194.0
[M+NH4]+	380.27952	205.7
[M+K]+	401.20886	192.5
[M+H-H2O]+	345.24296	185.5
[M+HCOO]-	407.24390	212.4
[M+CH3COO]-	421.25955	215.9
[M+Na-2H]-	383.22037	191.6
[M]+	362.24515	200.5
[M]-	362.24625	200.5

Literature stripe

literature stripe

Patent stripe

patents stripe