PubChemLite - Sb-277011 (C28H30N4O)

Structural Information

Molecular Formula

SMILES

C1CC(CCC1CCN2CCC3=C(C2)C=CC(=C3)C#N)NC(=O)C4=CC=NC5=CC=CC=C45

InChI

InChI=1S/C28H30N4O/c29-18-21-5-8-23-19-32(16-13-22(23)17-21)15-12-20-6-9-24(10-7-20)31-28(33)26-11-14-30-27-4-2-1-3-25(26)27/h1-5,8,11,14,17,20,24H,6-7,9-10,12-13,15-16,19H2,(H,31,33)

InChIKey

OLWRVVHPJFLNPW-UHFFFAOYSA-N

Compound name

N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide

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]+	439.24925	218.7
[M+Na]+	461.23119	231.5
[M+NH4]+	456.27579	223.0
[M+K]+	477.20513	217.9
[M-H]-	437.23469	217.9
[M+Na-2H]-	459.21664	221.7
[M]+	438.24142	219.5
[M]-	438.24252	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.24925

218.7

[M+Na]+

461.23119

231.5

[M+NH4]+

456.27579

223.0

[M+K]+

477.20513

217.9

[M-H]-

437.23469

217.9

[M+Na-2H]-

459.21664

221.7

[M]+

438.24142

219.5

[M]-

438.24252

219.5

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

Sb-277011

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe