PubChemLite - Cianergoline (C19H22N4O)

Structural Information

Molecular Formula

SMILES

CN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CC(C#N)C(=O)N

InChI

InChI=1S/C19H22N4O/c1-23-10-11(5-12(8-20)19(21)24)6-15-14-3-2-4-16-18(14)13(9-22-16)7-17(15)23/h2-4,9,11-12,15,17,22H,5-7,10H2,1H3,(H2,21,24)/t11-,12?,15-,17-/m1/s1

InChIKey

LVMVXZOPCAMYHC-QOAXCGLXSA-N

Compound name

3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-cyanopropanamide

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]+	323.18663	183.1
[M+Na]+	345.16857	193.0
[M+NH4]+	340.21317	187.2
[M+K]+	361.14251	184.7
[M-H]-	321.17207	176.9
[M+Na-2H]-	343.15402	181.0
[M]+	322.17880	181.7
[M]-	322.17990	181.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

323.18663

183.1

[M+Na]+

345.16857

193.0

[M+NH4]+

340.21317

187.2

[M+K]+

361.14251

184.7

[M-H]-

321.17207

176.9

[M+Na-2H]-

343.15402

181.0

[M]+

322.17880

181.7

[M]-

322.17990

181.7

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

Cianergoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe