Sinapine

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Systematic / IUPAC Name: 2-{[(2E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]oxy}-N,N,N-trimethylethanaminium

ID: Reference7631

Other Names: O-Sinapoylcholine;
Sinapic acid choline ester;
Sinapoylcholine;
2-((3-(4-Hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl)oxy)-N,N,N-trimethylethanaminium;
2-(4-Hydroxy-3,5-dimethoxycinnamoyloxy)-N,N,N-trimethylethanaminium ; more

Formula: C16H24NO5 +

Spectral Data

Sinapine mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP FAIMS
No. of Spectral Trees 1
No. of Spectra 571
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 9/6/2018 8:28:30 AM
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Identificators

InChI InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1
InChI Key HUJXHFRXWWGYQH-UHFFFAOYSA-O
Canonical SMILES C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC
CAS
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Other Names O-Sinapoylcholine;
Sinapic acid choline ester;
Sinapoylcholine;
2-((3-(4-Hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl)oxy)-N,N,N-trimethylethanaminium;
2-(4-Hydroxy-3,5-dimethoxycinnamoyloxy)-N,N,N-trimethylethanaminium;
2-[(E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium;
2-[(2E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-N,N,N-trimethylethanaminium;
4-Hydroxy-3,5-dimethoxycinnamate choline;
Ethanaminium, 2-((3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl)oxy)-N,N,N-trimethyl-

In Other Databases

KEGG C00933
Wikipedia Sinapine
ChemSpider 80576
PubChem 5280385
ChemIDPlus 020196672; 018696269
ChEBI CHEBI:16353