trans-3-O-Caffeoyl-D-quinic acid, hexakis-TMS

• Formula: C₃₄H₆₆O₉Si₆
• Molecular weight: 787.3954
• IUPAC Standard 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-/m0/s1 Copy

  
• IUPAC Standard InChIKey: ZUMPKHAQJVFOSF-XDUBOXGASA-N Copy
• Chemical structure:
  This structure is also available as a 2d Mol file
• Species with the same structure:
  • 3-Caffeoyl quinic acid, TMS
  • Caffeoylquinic acid, 3-trans-, 6TMS
  • Caffeoylquinic acid, TMS
• Stereoisomers:
  • trans-5-O-Caffeoyl-D-quinic acid, hexakis-TMS
  • Caffeoylquinic acid, 5-trans-, 6TMS
  • Chlorogenic acid (6TMS)
• Information on this page:
  • Gas Chromatography
  • References
  • Notes
• Options:
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Gas Chromatography

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Normal alkane RI, non-polar column, temperature ramp

View large format table.

References

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Fuchs and Spiteller, 1996
Fuchs, C.; Spiteller, G., Rapid and easy identification of isomers of cpumaroyl- and caffeoyl-D-quinic acid by gas chromatography/mass spectrometry, J. Mass Spectrom., 1996, 31, 6, 602-608, https://doi.org/10.1002/(SICI)1096-9888(199606)31:6<602::AID-JMS338>3.0.CO;2-9 . [all data]

Notes

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• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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