Alpha-cyano-6-(cyclopropylmethyl)ergoline-8-propionamide (C22H26N4O)

Structural Information

Molecular Formula

SMILES

C1CC1CN2C[C@@H](CC3[C@H]2CC4=CNC5=CC=CC3=C45)CC(C#N)C(=O)N

InChI

InChI=1S/C22H26N4O/c23-9-15(22(24)27)6-14-7-18-17-2-1-3-19-21(17)16(10-25-19)8-20(18)26(12-14)11-13-4-5-13/h1-3,10,13-15,18,20,25H,4-8,11-12H2,(H2,24,27)/t14-,15?,18?,20-/m1/s1

InChIKey

OZDFQZGEYXWSRX-LDTOYTENSA-N

Compound name

3-[(6aR,9S)-7-(cyclopropylmethyl)-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]+	363.217936	185.8
[M+Na]+	385.199878	199.1
[M-H]-	361.203384	189.2
[M+NH4]+	380.244483	195.1
[M+K]+	401.173818	184.4
[M+H-H2O]+	345.207920	174.3
[M+HCOO]-	407.208861	195.7
[M+CH3COO]-	421.224511	193.2
[M+Na-2H]-	383.185326	186.6
[M]+	362.21011142	181.2
[M]-	362.21120858	181.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.217936

185.8

[M+Na]+

385.199878

199.1

[M-H]-

361.203384

189.2

[M+NH4]+

380.244483

195.1

[M+K]+

401.173818

184.4

[M+H-H2O]+

345.207920

174.3

[M+HCOO]-

407.208861

195.7

[M+CH3COO]-

421.224511

193.2

[M+Na-2H]-

383.185326

186.6

[M]+

362.21011142

181.2

[M]-

362.21120858

181.2

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

Alpha-cyano-6-(cyclopropylmethyl)ergoline-8-propionamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe