CID 3068055

Alpha-cyano-2,6-dimethylergoline-8-propionamide

Structural Information

Molecular Formula
C20H24N4O
SMILES
CC1=C2C[C@@H]3C(C[C@H](CN3C)CC(C#N)C(=O)N)C4=C2C(=CC=C4)N1
InChI
InChI=1S/C20H24N4O/c1-11-15-8-18-16(14-4-3-5-17(23-11)19(14)15)7-12(10-24(18)2)6-13(9-21)20(22)25/h3-5,12-13,16,18,23H,6-8,10H2,1-2H3,(H2,22,25)/t12-,13?,16?,18-/m1/s1
InChIKey
MKLQDQUHRCAKKI-ZJZIODQPSA-N
Compound name
3-[(6aR,9S)-5,7-dimethyl-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

336.195 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.20228 185.5
[M+Na]+ 359.18422 194.2
[M-H]- 335.18772 184.8
[M+NH4]+ 354.22882 198.6
[M+K]+ 375.15816 184.3
[M+H-H2O]+ 319.19226 171.3
[M+HCOO]- 381.19320 193.8
[M+CH3COO]- 395.20885 192.0
[M+Na-2H]- 357.16967 184.4
[M]+ 336.19445 177.6
[M]- 336.19555 177.6
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.