Metabolite 6-allyl-8b-carboxy-ergoline

Name

6-allyl-8b-carboxy-ergoline

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 296.3636
Monoisotopic: 296.152477894

Chemical Formula

C₁₈H₂₀N₂O₂

InChI Key

YAICYXFUKKMAKO-DBQWNMKUSA-N

InChI

InChI=1S/C18H20N2O2/c1-2-6-20-10-12(18(21)22)7-14-13-4-3-5-15-17(13)11(9-19-15)8-16(14)20/h2-5,9,12,14,16,19H,1,6-8,10H2,(H,21,22)/t12?,14-,16-/m0/s1

IUPAC Name

(2S,7S)-6-(prop-2-en-1-yl)-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxylic acid

SMILES

OC(=O)C1C[C@@H]2[C@H](CC3=CNC4=CC=CC2=C34)N(CC=C)C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0g4j-2980000000-76cae1d8424dfce15bec
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-fbca8dc833f3e65876b7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-e37c9867d2b30907cf12
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0090000000-7ef577e48d7d509e0836
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f95-0090000000-5456c3ade0814b1f938c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0290000000-735f6ae6148bdf415bb5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-016r-1940000000-ad0c23abd640dbe4cc81

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	177.7432118	predicted	DarkChem Lite v0.1.0
[M-H]-	171.81319	predicted	DeepCCS 1.0 (2019)
[M+H]+	178.8772118	predicted	DarkChem Lite v0.1.0
[M+H]+	174.17117	predicted	DeepCCS 1.0 (2019)
[M+Na]+	177.9561118	predicted	DarkChem Lite v0.1.0
[M+Na]+	180.91335	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties