2-({4-[4-(2,4-dimethoxy-6-methylbenzoyloxy)-2-methyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy]-2-hydroxy-6-methylphenyl}formamido)propanoic acid
2-({4-[4-(2,4-dimethoxy-6-methylbenzoyloxy)-2-methyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy]-2-hydroxy-6-methylphenyl}formamido)propanoic acid Structure
Systematic / IUPAC Name: 2-[[4-[4-(2,4-Dimethoxy-6-methylbenzoyl)oxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]propanoic acid
ID: Reference8182
Other Names: Benzoic acid, 4-[(2,4-dimethoxy-6-methylbenzoyl)oxy]-2-(β-D-glucopyranosyloxy)-6-methyl-, 4-[[(1-carboxyethyl)amino]carbonyl]-3-hydroxy-5-methylphenyl ester
Formula: C35H39NO16
Spectral Data
2-({4-[4-(2,4-dimethoxy-6-methylbenzoyloxy)-2-methyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy]-2-hydroxy-6-methylphenyl}formamido)propanoic 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 | 130 |
| Tandem Spectra | MS1, MS2 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 8/29/2018 10:10:14 AM |
Identificators
| InChI | InChI=1S/C35H39NO16/c1-14-8-19(10-21(38)25(14)31(42)36-17(4)32(43)44)49-34(46)27-16(3)9-20(50-33(45)26-15(2)7-18(47-5)11-22(26)48-6)12-23(27)51-35-30(41)29(40)28(39)24(13-37)52-35/h7-12,17,24,28-30,35,37-41H,13H2,1-6H3,(H,36,42)(H,43,44)/t17?,24-,28-,29+,30-,35-/m1/s1 |
| InChI Key | URBFANMWRODMRT-QQBJTHHXSA-N |
| Canonical SMILES | CC1=CC(=CC(=C1C(=O)NC(C)C(=O)O)O)OC(=O)C2=C(C=C(C=C2C)OC(=O)C3=C(C=C(C=C3C)OC)OC)OC4C(C(C(C(O4)CO)O)O)O |
| CAS | |
| Splash | |
| Other Names | Benzoic acid, 4-[(2,4-dimethoxy-6-methylbenzoyl)oxy]-2-(β-D-glucopyranosyloxy)-6-methyl-, 4-[[(1-carboxyethyl)amino]carbonyl]-3-hydroxy-5-methylphenyl ester |