Ergocorninine

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Systematic / IUPAC Name: (5'α,8α)-12'-Hydroxy-2',5'-diisopropyl-3',6',18-trioxoergotaman

ID: Reference6162

Other Names: (8α)-12'-Hydroxy-2',5'α-diisopropylergotaman-3',6',18-trione;
Ergotaman-3',6',18-trione, 12'-hydroxy-2',5'-bis(1-methylethyl)-, (5'α,8α)-

Formula: C31H39N5O5

Class: Natural Toxins

Spectral Data

Ergocorninine mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Elite
No. of Spectral Trees 1
No. of Spectra 7891
Tandem Spectra MS1, MS2, MS3, MS4, MS5, MS6, MS7
Ionization Methods NSI
Analyzers IT; FT
Last Modification 12/13/2016 9:56:26 AM
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Identificators

InChI InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23+,24-,26-,30+,31-/m0/s1
InChI Key UJYGDMFEEDNVBF-KMKPOGODSA-N
Canonical SMILES CC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
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Other Names (8α)-12'-Hydroxy-2',5'α-diisopropylergotaman-3',6',18-trione;
Ergotaman-3',6',18-trione, 12'-hydroxy-2',5'-bis(1-methylethyl)-, (5'α,8α)-

In Other Databases

ChemSpider 8183574
PubChem 10007994