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Cyclohexanecarboxylic acid, 1,3,4-tris(acetyloxy)-5-[[3-[3,4-bis(acetyloxy)phenyl]-1-oxo-2-propenyl]oxy]-, [1R-(1.alpha.,3.alpha.,4.alpha.,5.beta.)]-

View entire compound with spectra: 1 MS (GC)

Cyclohexanecarboxylic acid, 1,3,4-tris(acetyloxy)-5-[[3-[3,4-bis(acetyloxy)phenyl]-1-oxo-2-propenyl]oxy]-, [1R-(1.alpha.,3.alpha.,4.alpha.,5.beta.)]-
SpectraBase Compound ID F4sTxQMZ34f
InChI InChI=1S/C26H28O14/c1-13(27)35-19-8-6-18(10-20(19)36-14(2)28)7-9-23(32)39-22-12-26(25(33)34,40-17(5)31)11-21(37-15(3)29)24(22)38-16(4)30/h6-10,21-22,24H,11-12H2,1-5H3,(H,33,34)/b9-7+/t21-,22-,24-,26-/m1/s1
InChIKey DBAMRYSPVOATOO-SABRZURMSA-N
Mol Weight 564.5 g/mol
Molecular Formula C26H28O14
Exact Mass 564.147906 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID AvyVkf8KIYm
Name Cyclohexanecarboxylic acid, 1,3,4-tris(acetyloxy)-5-[[3-[3,4-bis(acetyloxy)phenyl]-1-oxo-2-propenyl]oxy]-, [1R-(1.alpha.,3.alpha.,4.alpha.,5.beta.)]-
Alternate Name(s) (1R,3R,4R,5R)-1,3,4-tris(acetyloxy)-5-({(2E)-3-[3,4-bis(acetyloxy)phenyl]-2-propenoyl}oxy)cyclohexanecarboxylic acid Penta-acetylchlorogenic acid
CAS Registry Number 55822-94-1
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C26H28O14
InChI InChI=1S/C26H28O14/c1-13(27)35-19-8-6-18(10-20(19)36-14(2)28)7-9-23(32)39-22-12-26(25(33)34,40-17(5)31)11-21(37-15(3)29)24(22)38-16(4)30/h6-10,21-22,24H,11-12H2,1-5H3,(H,33,34)/b9-7+/t21-,22-,24-,26-/m1/s1
InChIKey DBAMRYSPVOATOO-SABRZURMSA-N
Molecular Weight 564.496 g/mol
SMILES OC([C@]1(C[C@@](OC(=O)C)([C@]([C@@](C1)(OC(\C=C\c1cc(OC(=O)C)c(cc1)OC(=O)C)=O)[H])(OC(=O)C)[H])[H])OC(=O)C)=O
SPLASH splash10-03ec-6900100000-a13bebeb721fac56f97c
Source of Spectrum KO-1-46-12
Wiley ID 1407091