| SpectraBase Spectrum ID |
2XBZI8XZkXY |
| Name |
digalacturonic acid, 8TMS |
| Comments |
Derivatization type: 8 TMS (mass: 946.391); CC-BY: Oliver Fiehn, University of California, Davis; MoNA-ID: FiehnLib000648; Note: The molecular formula of the structure shown is C12H18O13 - which differs from the formula reported for the mass spectrum (C36H82O13Si8) |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C36H82O13Si8 |
| InChI |
InChI=1S/C36H82O13Si8/c1-50(2,3)42-26-25(29(33(37)47-55(16,17)18)41-36(49-57(22,23)24)32(26)46-54(13,14)15)39-35-31(45-53(10,11)12)28(44-52(7,8)9)27(43-51(4,5)6)30(40-35)34(38)48-56(19,20)21/h25-32,35-36H,1-24H3/t25-,26+,27-,28+,29+,30+,31-,32-,35+,36?/m1/s1 |
| InChIKey |
QXVXXBMKKYXJMN-PSVGNHQZSA-N |
| Molecular Weight |
947.719 g/mol |
| SMILES |
[C@]1([C@]([C@@](C(=O)O[Si](C)(C)C)(O[C@@]([C@@]1(O[Si](C)(C)C)[H])(O[C@@]1([C@@]([C@](C(O[Si](C)(C)C)O[C@@]1(C(=O)O[Si](C)(C)C)[H])(O[Si](C)(C)C)[H])(O[Si](C)(C)C)[H])[H])[H])[H])(O[Si](C)(C)C)[H])(O[Si](C)(C)C)[H] |
| SPLASH |
splash10-0gba-0941000000-acd4a9d82055d95c6d97 |
| Source of Spectrum |
FM-2019-648-0 |
| Synonyms |
Digalacturonate, 8TMS
Digalacturonic acid, 8TMS
C02273, 8TMS
5894-59-7, 8TMS
(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid, 8TMS
Trimethylsilyl (2S,3S,4S,5R,6S)-3,4,5-tris((trimethylsilyl)oxy)-6-(((2S,3S,4S,5R)-4,5,6-tris((trimethylsilyl)oxy)-2-(((trimethylsilyl)oxy)carbonyl)tetrahydro-2H-pyran-3-yl)oxy)tetrahydro-2H-pyran-2-carboxylate |
| Wiley ID |
1818326 |
