Trichothec-9-ene-3-α,4-β,8-α,15-tetrol, 12,13-epoxy-

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Systematic / IUPAC Name: (3β,4α,8α)-12,13-Epoxytrichothec-9-ene-3,4,8,15-tetrol

ID: Reference8001

Other Names: T-2 Tetraol;
(2R,2'S,3R,4S,5S,5aR,7S,9aR)-5a-(Hydroxymethyl)-5,8-dimethyl-2,3,4,5,5a,6,7,9a-octahydrospiro[2,5-methanobenzo[b]oxepine-10,2'-oxirane]-3,4,7-triol

Formula: C15H22O6

Spectral Data

Trichothec-9-ene-3-α,4-β,8-α,15-tetrol, 12,13-epoxy- mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP FAIMS
No. of Spectral Trees 1
No. of Spectra 143
Tandem Spectra MS1, MS2, MS3
Ionization Methods NSI
Analyzers FT
Last Modification 5/28/2018 10:06:53 AM
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Identificators

InChI InChI=1S/C15H22O6/c1-7-3-9-14(5-16,4-8(7)17)13(2)11(19)10(18)12(21-9)15(13)6-20-15/h3,8-12,16-19H,4-6H2,1-2H3/t8-,9+,10+,11+,12+,13+,14+,15-/m0/s1
InChI Key ZAXZBJSXSOISTF-LYFQSNBGSA-N
Canonical SMILES CC1=CC2C(CC1O)(C3(C(C(C(C34CO4)O2)O)O)C)CO
CAS
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Other Names T-2 Tetraol;
(2R,2'S,3R,4S,5S,5aR,7S,9aR)-5a-(Hydroxymethyl)-5,8-dimethyl-2,3,4,5,5a,6,7,9a-octahydrospiro[2,5-methanobenzo[b]oxepine-10,2'-oxirane]-3,4,7-triol

In Other Databases

ChEMBL CHEMBL152377
PubChem 9904331
ChemSpider 8079985