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Chlorogenic acid , hexa-TMS

View entire compound with spectra: 2 MS (GC)

Chlorogenic acid <crypto->, hexa-TMS
SpectraBase Compound ID HWPFcmXn7VH
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)37-32-29(40-46(7,8)9)24-34(43-49(16,17)18,33(36)42-48(13,14)15)25-30(32)41-47(10,11)12/h19-23,29-30,32H,24-25H2,1-18H3/b22-20+
InChIKey TVNYJEUSYBSSPM-LSDHQDQOSA-N
Mol Weight 787.4 g/mol
Molecular Formula C34H66O9Si6
Exact Mass 786.332243 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID A6DtKWt0C1B
Name Chlorogenic acid, hexa-TMS, isomer 2
Copyright Database Compilation Copyright © 2023-2024 John Wiley and Sons, Inc. Copyright © 2023-2024 John Wiley and Sons, Inc., Portions Copyright Wiley-VCH GmbH, Adams Library under license from Diablo Analytical. All Rights Reserved.
Exact Mass 786.332242906 u
Formula C34H66O9Si6
GC Column HP-5ms (30 m × 0.25 mm ID x 0.25 μm film thickness)
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)37-32-29(40-46(7,8)9)24-34(43-49(16,17)18,33(36)42-48(13,14)15)25-30(32)41-47(10,11)12/h19-23,29-30,32H,24-25H2,1-18H3/b22-20+
InChIKey TVNYJEUSYBSSPM-LSDHQDQOSA-N
Molecular Weight 787.403 g/mol
Nominal Mass 786 u
Number of Peaks 292
SMILES C1(CC(C(O[Si](C)(C)C)=O)(O[Si](C)(C)C)CC(C1OC(\C=C\c1cc(O[Si](C)(C)C)c(cc1)O[Si](C)(C)C)=O)O[Si](C)(C)C)O[Si](C)(C)C
SPLASH splash10-052b-2249000000-9712affe90b3fba74e08
Source Aldrich; Cirsium spp.; J. regia green fruits; S. marianum; eleuthero
Source of Spectrum Biologically and Environmentally Important Organic Compounds: GCMS Library
Synonyms Chlorogenic acid, hexa-TMS, peak 2
Wiley ID VI000063