CID 24837828

Ergoline-8-propanamide, alpha,2-dicyano-6-methyl-, (8-beta)-

Structural Information

Molecular Formula
C20H21N5O
SMILES
CN1C[C@@H](CC2[C@H]1CC3=C(NC4=CC=CC2=C34)C#N)CC(C#N)C(=O)N
InChI
InChI=1S/C20H21N5O/c1-25-10-11(5-12(8-21)20(23)26)6-14-13-3-2-4-16-19(13)15(7-18(14)25)17(9-22)24-16/h2-4,11-12,14,18,24H,5-7,10H2,1H3,(H2,23,26)/t11-,12?,14?,18-/m1/s1
InChIKey
CKCCVCJQHYBNNC-UAUJMCIKSA-N
Compound name
3-[(6aR,9S)-5-cyano-7-methyl-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

347.17462 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.18190 189.8
[M+Na]+ 370.16384 199.2
[M-H]- 346.16734 189.3
[M+NH4]+ 365.20844 198.7
[M+K]+ 386.13778 188.1
[M+H-H2O]+ 330.17188 173.3
[M+HCOO]- 392.17282 193.7
[M+CH3COO]- 406.18847 193.2
[M+Na-2H]- 368.14929 187.2
[M]+ 347.17407 179.1
[M]- 347.17517 179.1
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.