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 191.8
[M+Na]+ 399.21554 198.8
[M-H]- 375.21904 192.0
[M+NH4]+ 394.26014 203.5
[M+K]+ 415.18948 187.1
[M+H-H2O]+ 359.22358 175.8
[M+HCOO]- 421.22452 197.0
[M+CH3COO]- 435.24017 197.0
[M+Na-2H]- 397.20099 187.5
[M]+ 376.22577 182.1
[M]- 376.22687 182.1
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.