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«Ergocristine»
CSA Names: Ergocristine
CSA Location: Listed Chemicals Section (a) Subsection (30) DEA code 8612
CSA History: 75 FR 8287 proposed to add on 24 Feb 2010
76 FR 17778 added effective 2 May 2011
Names: (5ʹα)-5ʹ-Benzyl-12ʹ-hydroxy-3ʹ,6ʹ,18-trioxo-2ʹ-(propan-2-yl)ergotaman (IUPAC)
Molecular formula: C35H39N5O5
Nominal mass: 609
Average mass: 609.7147
Monoisotopic mass: 609.295119
CAS registry number: 511-08-0
ChemSpider: 28873
PubChem: 98255
Wikipedia: Ergocristine
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Standard InChI: InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1
Standard InChI key: HEFIYUQVAZFDEE-MKTPKCENSA-N
SMILES: O=C([C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(O[C@@]2(N(C1=O)[C@@H](Cc1ccccc1)C(=O)N1[C@H]2CCC1)O)C(C)C
Tags: USCSA,ergoline
 
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Ergocristine MS (NIST).pdf EI MS Used with the permission of NIST Mass Spectrometry Data Center Collection (C) 2008 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.
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Title Publication Date Vol. Iss. Page(s) Remarks
– PROPOSED RULE – Microgram Bulletin 2010-03-00 Vol 43 (3) Control of Ergocristine, a Chemical Precursor Used in the Illicit Manufacture of Lysergic Acid Diethylamide, as a List I Chemical
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