PubChemLite - Ergoline, 6-methyl-8-((2-(1-methylethyl)-1h-imidazol-1-yl)methyl)-, (8-beta)- (C22H28N4)

Structural Information

Molecular Formula

SMILES

CC(C)C1=NC=CN1C[C@@H]2CC3[C@@H](CC4=CNC5=CC=CC3=C45)N(C2)C

InChI

InChI=1S/C22H28N4/c1-14(2)22-23-7-8-26(22)13-15-9-18-17-5-4-6-19-21(17)16(11-24-19)10-20(18)25(3)12-15/h4-8,11,14-15,18,20,24H,9-10,12-13H2,1-3H3/t15-,18?,20-/m1/s1

InChIKey

WKYAKYYYLADWNN-FBOUHOSPSA-N

Compound name

(6aR,9R)-7-methyl-9-[(2-propan-2-ylimidazol-1-yl)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	189.0
[M+Na]+	371.22060	196.4
[M-H]-	347.22410	191.1
[M+NH4]+	366.26520	203.0
[M+K]+	387.19454	188.6
[M+H-H2O]+	331.22864	178.9
[M+HCOO]-	393.22958	199.2
[M+CH3COO]-	407.24523	197.0
[M+Na-2H]-	369.20605	186.7
[M]+	348.23083	187.8
[M]-	348.23193	187.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.23866

189.0

[M+Na]+

371.22060

196.4

[M-H]-

347.22410

191.1

[M+NH4]+

366.26520

203.0

[M+K]+

387.19454

188.6

[M+H-H2O]+

331.22864

178.9

[M+HCOO]-

393.22958

199.2

[M+CH3COO]-

407.24523

197.0

[M+Na-2H]-

369.20605

186.7

[M]+

348.23083

187.8

[M]-

348.23193

187.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe