Trigoneoside Xb

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Systematic / IUPAC Name: (2α,3β,5α)-26-(β-D-Glucopyranosyloxy)-2,22-dihydroxyfurostan-3-yl 2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside

ID: Reference8042

Other Names: (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[6,15-Dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0(2),0,0(1)(3),(1)]icosan-16-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Formula: C45H76O19

Spectral Data

Trigoneoside Xb 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 408
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 6/7/2018 8:08:55 AM
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Identificators

InChI InChI=1S/C45H76O19/c1-18(17-58-40-37(55)35(53)32(50)28(15-46)61-40)8-11-45(57)19(2)30-27(64-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)60-42-39(36(54)33(51)29(16-47)62-42)63-41-38(56)34(52)31(49)20(3)59-41/h18-42,46-57H,6-17H2,1-5H3/t18?,19?,20-,21?,22?,23?,24?,25?,26?,27?,28+,29+,30?,31-,32+,33+,34+,35-,36-,37+,38+,39+,40+,41-,42+,43?,44?,45?/m0/s1
InChI Key WROHFEWGWYQNPP-UCDNYNMGSA-N
Canonical SMILES CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O
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Other Names (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[6,15-Dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0(2),0,0(1)(3),(1)]icosan-16-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

In Other Databases

PubChem 75528901
ChemSpider 8852600; 9018765