| SpectraBase Spectrum ID |
B65pP81PQUP |
| Name |
Chlorogenic acid, 6TMS |
| Alternate Name(s) |
Heriguard, 6TMS
3-Caffeoylquinic acid, 6TMS
CHLOROGENIC ACID, 6TMS
Spectrum_001846, 6TMS
SpecPlus_000957, 6TMS
3-O-Caffeoylquinic acid, 6TMS
(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid, 6TMS
Trimethylsilyl (1R,3R,4S,5R)-3-(((E)-3-(3,4-bis((trimethylsilyl)oxy)phenyl)acryloyl)oxy)-1,4,5-tris((trimethylsilyl)oxy)cyclohexane-1-carboxylate |
| Comments |
Derivatization type: 6 TMS (mass: 786.332); CC-BY: Oliver Fiehn, University of California, Davis; MoNA-ID: FiehnLib000108; Note: The molecular formula of the structure shown is C16H18O9 - which differs from the formula reported for the mass spectrum (C34H66O9Si6) |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C34H66O9Si6 |
| InChI |
InChI=1S/C34H66O9Si6/c1-44(2,3)38-27-21-19-26(23-28(27)39-45(4,5)6)20-22-31(35)37-29-24-34(43-49(16,17)18,33(36)42-48(13,14)15)25-30(40-46(7,8)9)32(29)41-47(10,11)12/h19-23,29-30,32H,24-25H2,1-18H3/b22-20+/t29-,30-,32+,34-/m1/s1 |
| InChIKey |
ZUMPKHAQJVFOSF-MUYMSCBGSA-N |
| Molecular Weight |
787.403 g/mol |
| SMILES |
c1cc(c(cc1\C=C\C(=O)O[C@@]1(C[C@@](C[C@]([C@]1(O[Si](C)(C)C)[H])(O[Si](C)(C)C)[H])(C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[H])O[Si](C)(C)C)O[Si](C)(C)C |
| SPLASH |
splash10-052b-0964000000-5d6ab61a48b6bf0e094b |
| Source of Spectrum |
FM-2019-108-0 |
| Wiley ID |
1817802 |
