CID 3064758

6-methyl-8-((2-methyl-1h-imidazol-1-yl)methyl)ergoline (8-beta)-

Structural Information

Molecular Formula
C20H24N4
SMILES
CC1=NC=CN1C[C@@H]2CC3[C@@H](CC4=CNC5=CC=CC3=C45)N(C2)C
InChI
InChI=1S/C20H24N4/c1-13-21-6-7-24(13)12-14-8-17-16-4-3-5-18-20(16)15(10-22-18)9-19(17)23(2)11-14/h3-7,10,14,17,19,22H,8-9,11-12H2,1-2H3/t14-,17?,19-/m1/s1
InChIKey
KICRPDAGZSXLBE-LJMFKLJISA-N
Compound name
(6aR,9R)-7-methyl-9-[(2-methylimidazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

320.2001 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.20738 179.9
[M+Na]+ 343.18932 188.6
[M-H]- 319.19282 182.3
[M+NH4]+ 338.23392 195.2
[M+K]+ 359.16326 180.7
[M+H-H2O]+ 303.19736 169.8
[M+HCOO]- 365.19830 191.9
[M+CH3COO]- 379.21395 188.9
[M+Na-2H]- 341.17477 179.7
[M]+ 320.19955 178.6
[M]- 320.20065 178.6
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

patents stripe