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

Structural Information

Molecular Formula

SMILES

CCCC1=NC=CN1C[C@@H]2CC3[C@@H](CC4=CNC5=CC=CC3=C45)N(C2)C

InChI

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

InChIKey

NGXZOWDBJNRGQB-FBOUHOSPSA-N

Compound name

(6aR,9R)-7-methyl-9-[(2-propylimidazol-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	188.7
[M+Na]+	371.22060	196.4
[M-H]-	347.22410	190.6
[M+NH4]+	366.26520	202.8
[M+K]+	387.19454	188.1
[M+H-H2O]+	331.22864	178.2
[M+HCOO]-	393.22958	199.9
[M+CH3COO]-	407.24523	196.8
[M+Na-2H]-	369.20605	187.4
[M]+	348.23083	188.0
[M]-	348.23193	188.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.23866

188.7

[M+Na]+

371.22060

196.4

[M-H]-

347.22410

190.6

[M+NH4]+

366.26520

202.8

[M+K]+

387.19454

188.1

[M+H-H2O]+

331.22864

178.2

[M+HCOO]-

393.22958

199.9

[M+CH3COO]-

407.24523

196.8

[M+Na-2H]-

369.20605

187.4

[M]+

348.23083

188.0

[M]-

348.23193

188.0

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-propyl-1h-imidazol-1-yl)methyl)-, (8-beta)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe