CID 3074806

(5r,8s,10r)-8-((2-ethoxycarbonyl-1h-imidazolyl)methyl)-6-methylergoline

Structural Information

Molecular Formula
C22H26N4O2
SMILES
CCOC(=O)C1=NC=CN1C[C@H]2CC3[C@@H](CC4=CNC5=CC=CC3=C45)N(C2)C
InChI
InChI=1S/C22H26N4O2/c1-3-28-22(27)21-23-7-8-26(21)13-14-9-17-16-5-4-6-18-20(16)15(11-24-18)10-19(17)25(2)12-14/h4-8,11,14,17,19,24H,3,9-10,12-13H2,1-2H3/t14-,17?,19+/m0/s1
InChIKey
UHBBQWRACBQOJF-AHMQINRISA-N
Compound name
ethyl 1-[[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]imidazole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.20557 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.21285 192.8
[M+Na]+ 401.19479 205.3
[M+NH4]+ 396.23939 199.9
[M+K]+ 417.16873 201.7
[M-H]- 377.19829 194.4
[M+Na-2H]- 399.18024 194.5
[M]+ 378.20502 194.9
[M]- 378.20612 194.9
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.