PubChemLite - 8-((2-ethyl-4-methyl-1h-imidazol-1-yl)methyl)-6-methylergoline (8-beta)- (C22H28N4)

Structural Information

Molecular Formula

SMILES

CCC1=NC(=CN1C[C@@H]2CC3[C@@H](CC4=CNC5=CC=CC3=C45)N(C2)C)C

InChI

InChI=1S/C22H28N4/c1-4-21-24-14(2)11-26(21)13-15-8-18-17-6-5-7-19-22(17)16(10-23-19)9-20(18)25(3)12-15/h5-7,10-11,15,18,20,23H,4,8-9,12-13H2,1-3H3/t15-,18?,20-/m1/s1

InChIKey

MYYWVBFFOIHWSL-FBOUHOSPSA-N

Compound name

(6aR,9R)-9-[(2-ethyl-4-methylimidazol-1-yl)methyl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	349.23866	190.1
[M+Na]+	371.22060	198.8
[M-H]-	347.22410	192.5
[M+NH4]+	366.26520	204.5
[M+K]+	387.19454	190.4
[M+H-H2O]+	331.22864	180.0
[M+HCOO]-	393.22958	201.3
[M+CH3COO]-	407.24523	198.5
[M+Na-2H]-	369.20605	188.0
[M]+	348.23083	189.8
[M]-	348.23193	189.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.23866

190.1

[M+Na]+

371.22060

198.8

[M-H]-

347.22410

192.5

[M+NH4]+

366.26520

204.5

[M+K]+

387.19454

190.4

[M+H-H2O]+

331.22864

180.0

[M+HCOO]-

393.22958

201.3

[M+CH3COO]-

407.24523

198.5

[M+Na-2H]-

369.20605

188.0

[M]+

348.23083

189.8

[M]-

348.23193

189.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

8-((2-ethyl-4-methyl-1h-imidazol-1-yl)methyl)-6-methylergoline (8-beta)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe