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Ergoline-8-carboxylic acid, 6-[[(1-oxobutyl)amino]thioxomethyl]-, methyl ester, (8.beta.)-
SpectraBase Compound ID ASg0Tip9gWr
InChI InChI=1S/C21H25N3O3S/c1-3-5-18(25)23-21(28)24-11-13(20(26)27-2)8-15-14-6-4-7-16-19(14)12(10-22-16)9-17(15)24/h4,6-7,10,13,15,17,22H,3,5,8-9,11H2,1-2H3,(H,23,25,28)/t13-,15?,17-/m1/s1
InChIKey HIJJZZKSWZPIBT-GWHNWCKOSA-N
Mol Weight 399.51 g/mol
Molecular Formula C21H25N3O3S
Exact Mass 399.161663 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID BUp3DGSRLJx
Name Ergoline-8-carboxylic acid, 6-[[(1-oxobutyl)amino]thioxomethyl]-, methyl ester, (8.beta.)-
CAS Registry Number 74345-53-2
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C21H25N3O3S
InChI InChI=1S/C21H25N3O3S/c1-3-5-18(25)23-21(28)24-11-13(20(26)27-2)8-15-14-6-4-7-16-19(14)12(10-22-16)9-17(15)24/h4,6-7,10,13,15,17,22H,3,5,8-9,11H2,1-2H3,(H,23,25,28)/t13-,15?,17-/m1/s1
InChIKey HIJJZZKSWZPIBT-GWHNWCKOSA-N
Molecular Weight 399.509 g/mol
SMILES N(C(N1[C@@]2(Cc3c[nH]c4cccc(C2C[C@](C1)(C(=O)OC)[H])c34)[H])=S)C(=O)CCC
SPLASH splash10-00di-3980000000-c3e0c518c03ff0df8f3c
Source of Spectrum KO-8-15-2
Synonyms D-6-butanoylaminothiocarbonylergoline Indolo[4,3-fg]quinoline, ergoline-8-carboxylic acid deriv. Methyl (8beta)-6-[(butyrylamino)carbothioyl]ergoline-8-carboxylate
Wiley ID 1368954