Ergocristine

enlarge

Systematic / IUPAC Name: (8β)-N-[(2R,5S,10aS,10bS)-5-Benzyl-10b-hydroxy-2-isopropyl-3,6-dioxooctahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-6-methyl-9,10-didehydroergoline-8-carboximidic acid

ID: Reference6155

Other Names: Ergocrystine;
12'-Hydroxy-2'-(1-methyl-ethyl)-5'-(phenylmethyl)ergotaman-3'6'18-trione;
2-Hydroxy-2-(1-methylethyl)-5-(phenylmethyl)ergotaman-3,6,18-trione ;
5'α-Benzyl-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)ergotaman;
Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'α)-

Formula: C35H39N5O5

Class: Drugs of Abuse/Illegal Drugs Endogenous Metabolites Natural Toxins

Spectral Data

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

View Mass Spectra

Available MS Data

Used Instruments Orbitrap Elite; Q Exactive Orbitrap
No. of Spectral Trees 3
No. of Spectra 662
Tandem Spectra MS1, MS2, MS3
Ionization Methods ESI; NSI
Analyzers IT; FT
Last Modification 1/18/2018 12:14:17 PM
View Mass Spec Data > >

Identificators

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
InChI Key HEFIYUQVAZFDEE-MKTPKCENSA-N
Canonical SMILES CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C
CAS 511080
Splash
Other Names Ergocrystine;
12'-Hydroxy-2'-(1-methyl-ethyl)-5'-(phenylmethyl)ergotaman-3'6'18-trione;
2-Hydroxy-2-(1-methylethyl)-5-(phenylmethyl)ergotaman-3,6,18-trione ;
5'α-Benzyl-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)ergotaman;
Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'α)-

In Other Databases

KEGG C09164
ChEMBL CHEMBL446315
Wikipedia Ergocristine
ChemIDPlus NSC93743
ChemSpider 28873
PubChem 31116
ChEBI CHEBI:4821