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(+)-Isotegane

View entire compound with spectra: 1 MS (GC)

(+)-Isotegane
SpectraBase Compound ID C9Whl3X241S
InChI InChI=1S/C22H22O7/c1-24-16-8-12-7-14-13(9-27-22(14)23)6-11-4-5-15-19(29-10-28-15)17(11)18(12)21(26-3)20(16)25-2/h4-5,8,13-14H,6-7,9-10H2,1-3H3/t13-,14+/m1/s1
InChIKey FZUCKKASRIKNPR-KGLIPLIRSA-N
Mol Weight 398.41 g/mol
Molecular Formula C22H22O7
Exact Mass 398.136553 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID EYdM5l536rD
Name (+)-Isotegane
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C22H22O7
InChI InChI=1S/C22H22O7/c1-24-16-8-12-7-14-13(9-27-22(14)23)6-11-4-5-15-19(29-10-28-15)17(11)18(12)21(26-3)20(16)25-2/h4-5,8,13-14H,6-7,9-10H2,1-3H3/t13-,14+/m1/s1
InChIKey FZUCKKASRIKNPR-KGLIPLIRSA-N
Molecular Weight 398.411 g/mol
SMILES c12-c3c(C[C@]4([C@](Cc2cc(OC)c(c1OC)OC)(C(OC4)=O)[H])[H])ccc1c3OCO1
SPLASH splash10-0002-0009000000-e5e6a7056fd448964fa9
Source of Spectrum SO-0-521-18
Wiley ID 879070