CID 3058118

6-methyl-alpha-(piperidinocarbonyl)ergoline-8-beta-propionitrile

Structural Information

Molecular Formula
C24H30N4O
SMILES
CN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)CC(C#N)C(=O)N5CCCCC5
InChI
InChI=1S/C24H30N4O/c1-27-15-16(10-17(13-25)24(29)28-8-3-2-4-9-28)11-20-19-6-5-7-21-23(19)18(14-26-21)12-22(20)27/h5-7,14,16-17,20,22,26H,2-4,8-12,15H2,1H3/t16-,17?,20?,22-/m1/s1
InChIKey
XLOSTKPHGGGEPW-KBJQVPQOSA-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-piperidin-1-ylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.24197 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.24925 194.7
[M+Na]+ 413.23119 200.5
[M-H]- 389.23469 193.9
[M+NH4]+ 408.27579 203.9
[M+K]+ 429.20513 188.4
[M+H-H2O]+ 373.23923 177.7
[M+HCOO]- 435.24017 197.4
[M+CH3COO]- 449.25582 198.7
[M+Na-2H]- 411.21664 191.9
[M]+ 390.24142 183.0
[M]- 390.24252 183.0
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.