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(3.beta)-26,27-Dinorergost-5-en-3-ol benzoate
SpectraBase Compound ID FAaFl8t3uYz
InChI InChI=1S/C33H48O2/c1-22(2)11-12-23(3)28-15-16-29-27-14-13-25-21-26(35-31(34)24-9-7-6-8-10-24)17-19-32(25,4)30(27)18-20-33(28,29)5/h6-10,13,22-23,26-30H,11-12,14-21H2,1-5H3/t23?,26-,27-,28+,29-,30-,32-,33+/m0/s1
InChIKey XMQMTRIZNIBZKO-NYTKYZFDSA-N
Mol Weight 476.7 g/mol
Molecular Formula C33H48O2
Exact Mass 476.365431 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID CSGVCkmYmyC
Name (3.beta)-26,27-Dinorergost-5-en-3-ol benzoate
CAS Registry Number 58003-48-8
Classification Chemical
Comments Spectrum verified by independent measurements in external laboratories
Copyright Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved.
Exact Mass 476.365430784 u
Formula C33H48O2
InChI InChI=1S/C33H48O2/c1-22(2)11-12-23(3)28-15-16-29-27-14-13-25-21-26(35-31(34)24-9-7-6-8-10-24)17-19-32(25,4)30(27)18-20-33(28,29)5/h6-10,13,22-23,26-30H,11-12,14-21H2,1-5H3/t23?,26-,27-,28+,29-,30-,32-,33+/m0/s1
InChIKey XMQMTRIZNIBZKO-NYTKYZFDSA-N
Ionization Type Electron Ionization (EI)
Molecular Weight 476.745 g/mol
Nominal Mass 476 u
Quality 998
Retention Index 3590
SMILES [C@@]12([C@]3([C@@]([C@@]4(C(=CC3)C[C@](CC4)(OC(C3=CC=CC=C3)=O)[H])C)(CC[C@@]1([C@](CC2)(C(CCC(C)C)C)[H])C)[H])[H])[H]
SPLASH splash10-014l-7924000000-629f443fa207d85b2d6f
Source of Spectrum DigiLab GmbH (C) 2024
Synonyms (1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-1-(5-methylhexan-2-yl)-2,3,3a,3b,4,6,7,8,9,9a,-\r9b,10,11,11a-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl benzoate
Technique GC/MS
Wiley ID DD2024_033171