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WHELBUBXCZLTBL-CDTLJBMASA-N
SpectraBase Compound ID ImEFh5uhTzb
InChI InChI=1S/C13H22O6/c1-7(14)12(17)8-6-9(8)13(18)10(15)4-3-5-11(16)19-2/h7-10,13-15,18H,3-6H2,1-2H3/t7-,8-,9-,10+,13-/m0/s1
InChIKey WHELBUBXCZLTBL-CDTLJBMASA-N
Mol Weight 274.31 g/mol
Molecular Formula C13H22O6
Exact Mass 274.141638 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 7eJ2pZk4Xdd
Name methyl (5R,6S)-5,6-dihydroxy-6-[(1S,2S)-2-[(2S)-2-hydroxypropanoyl]cyclopropyl]hexanoate
Appearance Colorless oil
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C13H22O6
InChI InChI=1S/C13H22O6/c1-7(14)12(17)8-6-9(8)13(18)10(15)4-3-5-11(16)19-2/h7-10,13-15,18H,3-6H2,1-2H3/t7-,8-,9-,10+,13-/m0/s1
InChIKey WHELBUBXCZLTBL-CDTLJBMASA-N
Ionization Type EI
Literature Reference DOI 10.1021/np300740h
Molecular Weight 274.313 g/mol
Optical Rotation [a]589 = +88.6, [a]578 = +92.9, [a]546 = +107.1, [a]436 = +207.1, [a]365 = +412.9 (c = 0.07, CHCl3)
SMILES O[C@@]([C@@]1([C@@](C([C@@](O)(C)[H])=O)(C1)[H])[H])([C@@](CCCC(=O)OC)(O)[H])[H]
SPLASH splash10-0f7k-9500000000-7e54e755c4c78bafbc92
Source of Spectrum G4-76-77-13
Wiley ID 1854852