PubChemLite - Ergoline, 8-((2-ethyl-1h-imidazol-1-yl)methyl)-6-methyl-, (8-beta)- (C21H26N4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H26N4/c1-3-20-22-7-8-25(20)13-14-9-17-16-5-4-6-18-21(16)15(11-23-18)10-19(17)24(2)12-14/h4-8,11,14,17,19,23H,3,9-10,12-13H2,1-2H3/t14-,17?,19-/m1/s1

InChIKey

MTKJHNAAXUYMMC-LJMFKLJISA-N

Compound name

(6aR,9R)-9-[(2-ethylimidazol-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]+	335.22304	184.3
[M+Na]+	357.20498	192.5
[M-H]-	333.20848	186.5
[M+NH4]+	352.24958	199.0
[M+K]+	373.17892	184.4
[M+H-H2O]+	317.21302	174.0
[M+HCOO]-	379.21396	195.9
[M+CH3COO]-	393.22961	192.9
[M+Na-2H]-	355.19043	183.5
[M]+	334.21521	183.3
[M]-	334.21631	183.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.22304

184.3

[M+Na]+

357.20498

192.5

[M-H]-

333.20848

186.5

[M+NH4]+

352.24958

199.0

[M+K]+

373.17892

184.4

[M+H-H2O]+

317.21302

174.0

[M+HCOO]-

379.21396

195.9

[M+CH3COO]-

393.22961

192.9

[M+Na-2H]-

355.19043

183.5

[M]+

334.21521

183.3

[M]-

334.21631

183.3

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

Ergoline, 8-((2-ethyl-1h-imidazol-1-yl)methyl)-6-methyl-, (8-beta)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe