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Hyocholic acid methylester
SpectraBase Compound ID IHTr8ToW08x
InChI InChI=1S/C25H42O5/c1-14(5-8-20(27)30-4)16-6-7-17-21-18(10-12-24(16,17)2)25(3)11-9-15(26)13-19(25)22(28)23(21)29/h14-19,21-23,26,28-29H,5-13H2,1-4H3/t14-,15-,16-,17+,18+,19+,21+,22-,23+,24-,25-/m1/s1
InChIKey ZODJZVRYUQWYON-QFFHYBKKSA-N
Mol Weight 422.6 g/mol
Molecular Formula C25H42O5
Exact Mass 422.303224 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID H8Mnuu7aaF5
Name Hyocholic acid methylester
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C25H42O5
InChI InChI=1S/C25H42O5/c1-14(5-8-20(27)30-4)16-6-7-17-21-18(10-12-24(16,17)2)25(3)11-9-15(26)13-19(25)22(28)23(21)29/h14-19,21-23,26,28-29H,5-13H2,1-4H3/t14-,15-,16-,17+,18+,19+,21+,22-,23+,24-,25-/m1/s1
InChIKey ZODJZVRYUQWYON-QFFHYBKKSA-N
Instrument Name Finnigan TRACE DSQ
Ionization Type EI
Literature Reference DOI 10.1002/cctc.202101307
Molecular Weight 422.606 g/mol
SMILES O[C@@]1(CC[C@@]2([C@@]3([C@@]([C@@]([C@@]([C@@]2(C1)[H])(O)[H])(O)[H])([C@]1([C@](CC3)([C@](CC1)([C@](C)(CCC(OC)=O)[H])[H])C)[H])[H])[H])C)[H]
SPLASH splash10-0a4i-6790000000-183a094aa030e066ef32
Source of Spectrum CCC-13-SM28-1-OMe
Wiley ID 1865360