PubChemLite - Trelanserin (C24H24FN5O2S)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCC2=CC(=O)N(C3=C2C=CC(=C3)F)CC(=O)N)C4=NC=CC5=C4C=CS5

InChI

InChI=1S/C24H24FN5O2S/c25-17-1-2-18-16(13-23(32)30(15-22(26)31)20(18)14-17)4-7-28-8-10-29(11-9-28)24-19-5-12-33-21(19)3-6-27-24/h1-3,5-6,12-14H,4,7-11,15H2,(H2,26,31)

InChIKey

JDLYOFUDIKMYBL-UHFFFAOYSA-N

Compound name

2-[7-fluoro-2-oxo-4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]quinolin-1-yl]acetamide

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]+	466.17076	208.0
[M+Na]+	488.15270	221.6
[M+NH4]+	483.19730	213.8
[M+K]+	504.12664	213.6
[M-H]-	464.15620	211.7
[M+Na-2H]-	486.13815	213.6
[M]+	465.16293	211.2
[M]-	465.16403	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.17076

208.0

[M+Na]+

488.15270

221.6

[M+NH4]+

483.19730

213.8

[M+K]+

504.12664

213.6

[M-H]-

464.15620

211.7

[M+Na-2H]-

486.13815

213.6

[M]+

465.16293

211.2

[M]-

465.16403

211.2

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

Trelanserin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe