CID 24837824

Alpha-cyanoergoline-8-beta-propanamide

Structural Information

Molecular Formula
C18H20N4O
SMILES
C1[C@H](CN[C@H]2C1C3=C4C(=CNC4=CC=C3)C2)CC(C#N)C(=O)N
InChI
InChI=1S/C18H20N4O/c19-7-11(18(20)23)4-10-5-14-13-2-1-3-15-17(13)12(9-22-15)6-16(14)21-8-10/h1-3,9-11,14,16,21-22H,4-6,8H2,(H2,20,23)/t10-,11?,14?,16-/m1/s1
InChIKey
ZXLRSHXSCSEVCI-FKXQAQCOSA-N
Compound name
3-[(6aR,9S)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]-2-cyanopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.1637 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.170976 176.3
[M+Na]+ 331.152918 184.0
[M-H]- 307.156424 174.1
[M+NH4]+ 326.197523 189.4
[M+K]+ 347.126858 173.6
[M+H-H2O]+ 291.160960 162.2
[M+HCOO]- 353.161901 184.0
[M+CH3COO]- 367.177551 182.5
[M+Na-2H]- 329.138366 177.2
[M]+ 308.16315142 165.6
[M]- 308.16424858 165.6
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.