For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

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)

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID DjUXgyqISFP
Name Chlorogenic acid , hexa-TMS
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 235
SMILES C1(CC(C(C(C1)O[Si](C)(C)C)OC(\C=C\c1cc(c(cc1)O[Si](C)(C)C)O[Si](C)(C)C)=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C
SPLASH splash10-0a4i-2259100000-7c0c7710a406b9dc4acb
Source Sigma-Aldrich, Cynara scolymus L.
Source of Spectrum Biologically and Environmentally Important Organic Compounds: GCMS Library
Synonyms Cryptochlorogenic acid, hexa-TMS; 4-O-caffeoylquinic acid, hexa-TMS
Wiley ID VI001283