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This information is based on the molecular structure shown on the left side. For a decoupled sample, please refer to its individual details.

Formula: C₂₉H₈F₂₀O₄

Canonical SMILES:
Fc1c(OCC(COc2c(F)c(F)c(c(c2F)F)F)(COc2c(F)c(F)c(c(c2F)F)F)COc2c(F)c(F)c(c(c2F)F)F)c(F)c(c(c1F)F)F

InChI:
InChI=1S/C29H8F20O4/c30-5-9(34)17(42)25(18(43)10(5)35)50-1-29(2-51-26-19(44)11(36)6(31)12(37)20(26)45,3-52-27-21(46)13(38)7(32)14(39)22(27)47)4-53-28-23(48)15(40)8(33)16(41)24(28)49/h1-4H2

InChIKey:
XLECPAYGUDAPKN-UHFFFAOYSA-N

Exact Mass:

Crosslinks:

Published on 2023-12-05

1H nuclear magnetic resonance spectroscopy (1H NMR)

Author: Lisa Schmidt¹

1. IOC AK Bräse, Karlsruhe Institute of Technology, Deutschland

Analysis DOI:

Analysis ID:

Content:

1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 4.56 (s, 8H, CH2). Impurities: cyclohexane at 1.44 ppm, water contained in the deuterated solvent at 1.54 ppm and unknown impurities at 4.52, 4.45, 1.55 and 1.27 ppm.

Datasets

LIS-P518F1_1H

Formula: C29H8F20O4

Canonical SMILES: Fc1c(OCC(COc2c(F)c(F)c(c(c2F)F)F)(COc2c(F)c(F)c(c(c2F)F)F)COc2c(F)c(F)c(c(c2F)F)F)c(F)c(c(c1F)F)F

InChI: InChI=1S/C29H8F20O4/c30-5-9(34)17(42)25(18(43)10(5)35)50-1-29(2-51-26-19(44)11(36)6(31)12(37)20(26)45,3-52-27-21(46)13(38)7(32)14(39)22(27)47)4-53-28-23(48)15(40)8(33)16(41)24(28)49/h1-4H2

InChIKey: XLECPAYGUDAPKN-UHFFFAOYSA-N