CID 24837826

Ergoline-8-propanamide, alpha-cyano-6-(2,2-dimethylpropyl)-, (8-beta)-

Structural Information

Molecular Formula
C23H30N4O
SMILES
CC(C)(C)CN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)CC(C#N)C(=O)N
InChI
InChI=1S/C23H30N4O/c1-23(2,3)13-27-12-14(7-15(10-24)22(25)28)8-18-17-5-4-6-19-21(17)16(11-26-19)9-20(18)27/h4-6,11,14-15,18,20,26H,7-9,12-13H2,1-3H3,(H2,25,28)/t14-,15?,18?,20-/m1/s1
InChIKey
XOYBVYDLRYXTJY-LDTOYTENSA-N
Compound name
3-[(6aR,9S)-7-(2,2-dimethylpropyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-cyanopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.24197 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.24925 201.5
[M+Na]+ 401.23119 208.4
[M-H]- 377.23469 200.2
[M+NH4]+ 396.27579 212.9
[M+K]+ 417.20513 198.6
[M+H-H2O]+ 361.23923 187.2
[M+HCOO]- 423.24017 207.2
[M+CH3COO]- 437.25582 206.4
[M+Na-2H]- 399.21664 200.2
[M]+ 378.24142 193.4
[M]- 378.24252 193.4
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.