2,2'-{(19-Acetamido-16,18-dihydroxy-5,9-dimethyl-6,7-icosanediyl)bis[oxy(2-oxo-2,1-ethanediyl)]}disuccinic acid

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Systematic / IUPAC Name: 2-[2-[19-Acetamido-6-(3,4-dicarboxybutanoyloxy)-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid

ID: Reference8188

Other Names: 1,2,3-Propanetricarboxylic acid, 1,1'-[1-[12-(acetylamino)-9,11-dihydroxy-2-methyltridecyl]-2-(1-methylpentyl)-1,2-ethanediyl] ester;
Fumonisin A2;
2-[2-({6-[(3,4-Dicarboxybutanoyl)oxy]-19-acetamido-16,18-dihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid

Formula: C36H61NO15

Spectral Data

2,2'-{(19-Acetamido-16,18-dihydroxy-5,9-dimethyl-6,7-icosanediyl)bis[oxy(2-oxo-2,1-ethanediyl)]}disuccinic acid 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 155
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 8/30/2018 10:50:06 AM
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Identificators

InChI InChI=1S/C36H61NO15/c1-6-7-13-22(3)34(52-33(46)19-26(36(49)50)17-31(43)44)29(51-32(45)18-25(35(47)48)16-30(41)42)15-21(2)12-10-8-9-11-14-27(39)20-28(40)23(4)37-24(5)38/h21-23,25-29,34,39-40H,6-20H2,1-5H3,(H,37,38)(H,41,42)(H,43,44)(H,47,48)(H,49,50)
InChI Key GQCJWFPDXATUKS-UHFFFAOYSA-N
Canonical SMILES CCCCC(C)C(C(CC(C)CCCCCCC(CC(C(C)NC(=O)C)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O
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Other Names 1,2,3-Propanetricarboxylic acid, 1,1'-[1-[12-(acetylamino)-9,11-dihydroxy-2-methyltridecyl]-2-(1-methylpentyl)-1,2-ethanediyl] ester;
Fumonisin A2;
2-[2-({6-[(3,4-Dicarboxybutanoyl)oxy]-19-acetamido-16,18-dihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid

In Other Databases

ChemSpider 22369843
PubChem 14077782
HMDb HMDB34699