82842-19-1 (C20H24N4O)

Structural Information

Molecular Formula

SMILES

CC1=C2C[C@@H]3C(C[C@H](CN3C)CC(C#N)C(=O)N)C4=C2C(=CC=C4)N1

InChI

InChI=1S/C20H24N4O/c1-11-15-8-18-16(14-4-3-5-17(23-11)19(14)15)7-12(10-24(18)2)6-13(9-21)20(22)25/h3-5,12-13,16,18,23H,6-8,10H2,1-2H3,(H2,22,25)/t12-,13?,16?,18-/m1/s1

InChIKey

MKLQDQUHRCAKKI-ZJZIODQPSA-N

Compound name

3-[(6aR,9S)-5,7-dimethyl-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]+	337.202276	185.5
[M+Na]+	359.184218	194.2
[M-H]-	335.187724	184.8
[M+NH4]+	354.228823	198.6
[M+K]+	375.158158	184.3
[M+H-H2O]+	319.192260	171.3
[M+HCOO]-	381.193201	193.8
[M+CH3COO]-	395.208851	192.0
[M+Na-2H]-	357.169666	184.4
[M]+	336.19445142	177.6
[M]-	336.19554858	177.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.202276

185.5

[M+Na]+

359.184218

194.2

[M-H]-

335.187724

184.8

[M+NH4]+

354.228823

198.6

[M+K]+

375.158158

184.3

[M+H-H2O]+

319.192260

171.3

[M+HCOO]-

381.193201

193.8

[M+CH3COO]-

395.208851

192.0

[M+Na-2H]-

357.169666

184.4

[M]+

336.19445142

177.6

[M]-

336.19554858

177.6

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

82842-19-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe