(2S,2'S)-2,2'-{[(5R,6R,7S,9S,16R,18S,19S)-19-Amino-16,18-dihydroxy-5,9-dimethyl-6,7-icosanediyl]bis[oxy(2-oxo-2,1-ethanediyl)]}disuccinic acid
(2S,2'S)-2,2'-{[(5R,6R,7S,9S,16R,18S,19S)-19-Amino-16,18-dihydroxy-5,9-dimethyl-6,7-icosanediyl]bis[oxy(2-oxo-2,1-ethanediyl)]}disuccinic acid Structure
Systematic / IUPAC Name: (2S)-2-[2-[(5R,6R,7S,9S,16R,18S,19S)-19-Amino-6-[(3S)-3,4-dicarboxybutanoyl]oxy-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
ID: Reference8168
Other Names: 1,2,3-Propanetricarboxylic acid, 1,1'-[(1S,2R)-1-[(2S,9R,11S,12S)-12-amino-9,11-dihydroxy-2-methyltridecyl]-2-[(1R)-1-methylpentyl]-1,2-ethanediyl] ester, (2S,2'S)-
Formula: C34H59NO14
Spectral Data
(2S,2'S)-2,2'-{[(5R,6R,7S,9S,16R,18S,19S)-19-Amino-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.
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 | 8/22/2018 12:35:36 PM |
Identificators
| InChI | InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23-,24-,25+,26-,27-,32+/m0/s1 |
| InChI Key | UXDPXZQHTDAXOZ-CYCMICDFSA-N |
| Canonical SMILES | CCCCC(C)C(C(CC(C)CCCCCCC(CC(C(C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O |
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| Splash | |
| Other Names | 1,2,3-Propanetricarboxylic acid, 1,1'-[(1S,2R)-1-[(2S,9R,11S,12S)-12-amino-9,11-dihydroxy-2-methyltridecyl]-2-[(1R)-1-methylpentyl]-1,2-ethanediyl] ester, (2S,2'S)- |