Ergosinine

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

ID: Reference6154

Other Names: (5'α,8α)-12'-Hydroxy-2'-methyl-5'-(2-methylpropyl)ergotaman-3',6',18-trione;
Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-, (5'α,8α)-

Formula: C30H37N5O5

Class: Natural Toxins

Spectral Data

Ergosinine 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 6459
Tandem Spectra MS1, MS2, MS3, MS4, MS5, MS6
Ionization Methods NSI
Analyzers IT; FT
Last Modification 12/12/2016 6:49:07 AM
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Identificators

InChI InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22+,23+,24+,29-,30+/m1/s1
InChI Key NESVMZOPWPCFAU-UGTZLQJCSA-N
Canonical SMILES CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
CAS 596883
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Other Names (5'α,8α)-12'-Hydroxy-2'-methyl-5'-(2-methylpropyl)ergotaman-3',6',18-trione;
Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-, (5'α,8α)-

In Other Databases

PubChem 135569
ChemSpider 119408
ChemIDPlus 000596883