CID 3058120

6-methyl-alpha-(1-pyrrolidinylcarbonyl)ergoline-8-beta-propionitrile

Structural Information

Molecular Formula
C23H28N4O
SMILES
CN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)CC(C#N)C(=O)N5CCCC5
InChI
InChI=1S/C23H28N4O/c1-26-14-15(9-16(12-24)23(28)27-7-2-3-8-27)10-19-18-5-4-6-20-22(18)17(13-25-20)11-21(19)26/h4-6,13,15-16,19,21,25H,2-3,7-11,14H2,1H3/t15-,16?,19?,21-/m1/s1
InChIKey
WTSXFXBOBUKZTF-KWBUQMGKSA-N
Compound name
2-[[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.22632 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.23360 197.3
[M+Na]+ 399.21554 207.0
[M+NH4]+ 394.26014 201.4
[M+K]+ 415.18948 199.7
[M-H]- 375.21904 191.7
[M+Na-2H]- 397.20099 195.1
[M]+ 376.22577 196.1
[M]- 376.22687 196.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.