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]+ 391.249246 194.7
[M+Na]+ 413.231188 200.5
[M-H]- 389.234694 193.9
[M+NH4]+ 408.275793 203.9
[M+K]+ 429.205128 188.4
[M+H-H2O]+ 373.239230 177.7
[M+HCOO]- 435.240171 197.4
[M+CH3COO]- 449.255821 198.7
[M+Na-2H]- 411.216636 191.9
[M]+ 390.24142142 183.0
[M]- 390.24251858 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.