Ergoline-8-beta-butyramide, alpha-cyano-6-methyl- (C20H24N4O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H24N4O/c1-24-11-12(5-6-13(9-21)20(22)25)7-16-15-3-2-4-17-19(15)14(10-23-17)8-18(16)24/h2-4,10,12-13,16,18,23H,5-8,11H2,1H3,(H2,22,25)/t12-,13?,16-,18-/m1/s1

InChIKey

BSANINPSAVRRBQ-QDEBQDCESA-N

Compound name

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

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]+	337.202276	184.4
[M+Na]+	359.184218	192.4
[M-H]-	335.187724	183.4
[M+NH4]+	354.228823	197.3
[M+K]+	375.158158	182.3
[M+H-H2O]+	319.192260	169.9
[M+HCOO]-	381.193201	192.7
[M+CH3COO]-	395.208851	190.7
[M+Na-2H]-	357.169666	184.0
[M]+	336.19445142	176.1
[M]-	336.19554858	176.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.202276

184.4

[M+Na]+

359.184218

192.4

[M-H]-

335.187724

183.4

[M+NH4]+

354.228823

197.3

[M+K]+

375.158158

182.3

[M+H-H2O]+

319.192260

169.9

[M+HCOO]-

381.193201

192.7

[M+CH3COO]-

395.208851

190.7

[M+Na-2H]-

357.169666

184.0

[M]+

336.19445142

176.1

[M]-

336.19554858

176.1

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

Ergoline-8-beta-butyramide, alpha-cyano-6-methyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe