PubChemLite - Ergoline, 6-methyl-8-((2-phenyl-1h-imidazol-1-yl)methyl)-, (8-beta)- (C25H26N4)

Structural Information

Molecular Formula

SMILES

CN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)CN5C=CN=C5C6=CC=CC=C6

InChI

InChI=1S/C25H26N4/c1-28-15-17(16-29-11-10-26-25(29)18-6-3-2-4-7-18)12-21-20-8-5-9-22-24(20)19(14-27-22)13-23(21)28/h2-11,14,17,21,23,27H,12-13,15-16H2,1H3/t17-,21?,23-/m1/s1

InChIKey

MDWHIOARLXYNKN-WSIWJVQDSA-N

Compound name

(6aR,9R)-7-methyl-9-[(2-phenylimidazol-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]+	383.22304	193.8
[M+Na]+	405.20498	201.3
[M-H]-	381.20848	198.9
[M+NH4]+	400.24958	205.7
[M+K]+	421.17892	191.8
[M+H-H2O]+	365.21302	181.9
[M+HCOO]-	427.21396	205.2
[M+CH3COO]-	441.22961	201.5
[M+Na-2H]-	403.19043	192.9
[M]+	382.21521	191.4
[M]-	382.21631	191.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.22304

193.8

[M+Na]+

405.20498

201.3

[M-H]-

381.20848

198.9

[M+NH4]+

400.24958

205.7

[M+K]+

421.17892

191.8

[M+H-H2O]+

365.21302

181.9

[M+HCOO]-

427.21396

205.2

[M+CH3COO]-

441.22961

201.5

[M+Na-2H]-

403.19043

192.9

[M]+

382.21521

191.4

[M]-

382.21631

191.4

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe