Roquefortine C

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Systematic / IUPAC Name: (3E,5aS,10bR,11aS)-3-(1H-Imidazol-4-ylmethylene)-10b-(2-methyl-3-buten-2-yl)-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione

ID: Reference6174

Other Names: 2H-Pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione, 10b-(1,1-dimethyl-2-propen-1-yl)-6,10b,11,11a-tetrahydro-3-(1H-imidazol-5-ylmethylene)-, (3E,5aS,10bR,11aS)-

Formula: C22H23N5O2

Class: Natural Toxins

Spectral Data

Roquefortine C 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; Orbitrap Fusion Lumos with ETD LBP FAIMS
No. of Spectral Trees 3
No. of Spectra 4728
Tandem Spectra MS1, MS2, MS3, MS4, MS5, MS6
Ionization Methods NSI
Analyzers IT; FT
Last Modification 12/15/2016 11:58:42 AM
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Identificators

InChI InChI=1S/C22H23N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-9,11-12,17,20,26H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b16-9+/t17-,20-,22+/m0/s1
InChI Key SPWSUFUPTSJWNG-JJUKSXGLSA-N
Canonical SMILES CC(C)(C=C)C12CC3C(=O)NC(=CC4=CN=CN4)C(=O)N3C1NC5=CC=CC=C25
CAS 58735641
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Other Names 2H-Pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione, 10b-(1,1-dimethyl-2-propen-1-yl)-6,10b,11,11a-tetrahydro-3-(1H-imidazol-5-ylmethylene)-, (3E,5aS,10bR,11aS)-

In Other Databases

ChemSpider 10246629
Wikipedia Roquefortine C
ChEMBL CHEMBL517788
PubChem 5358951