α-Ergocryptine

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Systematic / IUPAC Name: 12'-Hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman

ID: Reference790

Other Names: Ergocryptine

Formula: C32H41N5O5

Class: Natural Toxins Endogenous Metabolites

Spectral Data

α-Ergocryptine 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 3
No. of Spectra 6593
Tandem Spectra MS1, MS2, MS3, MS4, MS5
Ionization Methods ESI; NSI
Analyzers IT; FT
Last Modification 11/4/2016 8:10:37 AM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31-,32+/m1/s1
InChI Key YDOTUXAWKBPQJW-NSLWYYNWSA-N
Canonical SMILES CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=
C67)C5=C4)C)O
CAS 511091
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Other Names Ergocryptine

In Other Databases

ChEBI CHEBI:10276
ChemIDPlus 073986911
KEGG C07545
ChEMBL CHEMBL1403281
PubChem 134551
ChemSpider 89473
Wikipedia Ergocryptine