Ergocristinine

enlarge

Systematic / IUPAC Name: (5'α,8α)-5'-Benzyl-12'-hydroxy-2'-isopropyl-3',6',18-trioxoergotaman

ID: Reference6159

Other Names: (8α)-5'α-Benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione;
Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'α,8α)-;
12'-Hydroxy-2'-(1-methylethyl)-5'a-(phenylmethyl)-8a-ergotaman-3',6',18-trione

Formula: C35H39N5O5

Class: Natural Toxins

Spectral Data

Ergocristinine 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
No. of Spectral Trees 1
No. of Spectra 7842
Tandem Spectra MS1, MS2, MS3, MS4, MS5, MS6, MS7
Ionization Methods NSI
Analyzers IT; FT
Last Modification 12/12/2016 7:27:34 AM
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-/m0/s1
InChI Key HEFIYUQVAZFDEE-NASJTFDLSA-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
Splash
Other Names (8α)-5'α-Benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione;
Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'α,8α)-;
12'-Hydroxy-2'-(1-methylethyl)-5'a-(phenylmethyl)-8a-ergotaman-3',6',18-trione

In Other Databases

PubChem 7067483
ChemSpider 5422629