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 193.6
[M+Na]+ 401.19479 200.7
[M-H]- 377.19829 195.8
[M+NH4]+ 396.23939 206.1
[M+K]+ 417.16873 193.9
[M+H-H2O]+ 361.20283 183.5
[M+HCOO]- 423.20377 204.3
[M+CH3COO]- 437.21942 201.3
[M+Na-2H]- 399.18024 191.8
[M]+ 378.20502 194.3
[M]- 378.20612 194.3
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.