6-ISOTHIOCYANATO-N-[TRIS-(2,3,4,6-TETRA-O-ACETYL-ALPHA-D-MANNOPYRANOSYLOXYMETHYL)-METHYL]-HEXANAMIDE

SpectraBase Compound ID	5BhMviQMlfJ
InChI	InChI=1S/C53H74N2O31S/c1-25(56)69-18-37-41(75-28(4)59)44(78-31(7)62)47(81-34(10)65)50(84-37)72-21-53(55-40(68)16-14-13-15-17-54-24-87,22-73-51-48(82-35(11)66)45(79-32(8)63)42(76-29(5)60)38(85-51)19-70-26(2)57)23-74-52-49(83-36(12)67)46(80-33(9)64)43(77-30(6)61)39(86-52)20-71-27(3)58/h37-39,41-52H,13-23H2,1-12H3,(H,55,68)/t37-,38-,39-,41-,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52+/m1/s1
InChIKey	OTUORUZBZDHTRA-QRZDWCEFSA-N Google Search
Mol Weight	1267.2 g/mol
Molecular Formula	C53H74N2O31S
Exact Mass	1266.399625 g/mol

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SpectraBase Spectrum ID	H3TfbWjZA6v
Name	6-ISOTHIOCYANATO-N-[TRIS-(2,3,4,6-TETRA-O-ACETYL-ALPHA-D-MANNOPYRANOSYLOXYMETHYL)-METHYL]-HEXANAMIDE
Compound Number	17
Copyright	Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula	C53H74N2O31S
InChI	InChI=1S/C53H74N2O31S/c1-25(56)69-18-37-41(75-28(4)59)44(78-31(7)62)47(81-34(10)65)50(84-37)72-21-53(55-40(68)16-14-13-15-17-54-24-87,22-73-51-48(82-35(11)66)45(79-32(8)63)42(76-29(5)60)38(85-51)19-70-26(2)57)23-74-52-49(83-36(12)67)46(80-33(9)64)43(77-30(6)61)39(86-52)20-71-27(3)58/h37-39,41-52H,13-23H2,1-12H3,(H,55,68)/t37-,38-,39-,41-,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52+/m1/s1
InChIKey	OTUORUZBZDHTRA-QRZDWCEFSA-N
Literature Reference Author	J.M.BENITO,M.GOMEZ-GARCIA,C.O.MELLET,I.BAUSSANNE,J.DEFAYE,J. M.G.FERNANDEZ
Literature Reference Citation	J.AM.CHEM.SOC.,126,10355(2004)
Literature Reference DOI	10.1021/ja047864v
Molecular Weight	1267.225 g/mol
Sample ID	27883
Solvent	CDCl3