PubChemLite - Gsk3145095 (C20H17F2N5O2)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C(=CC(=C2)F)F)NC(=O)[C@H]1NC(=O)C3=NNC(=N3)CC4=CC=CC=C4

InChI

InChI=1S/C20H17F2N5O2/c21-13-9-12-6-7-15(19(28)25-17(12)14(22)10-13)23-20(29)18-24-16(26-27-18)8-11-4-2-1-3-5-11/h1-5,9-10,15H,6-8H2,(H,23,29)(H,25,28)(H,24,26,27)/t15-/m0/s1

InChIKey

ATQAGKAMBISZQM-HNNXBMFYSA-N

Compound name

5-benzyl-N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-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]+	398.14232	191.6
[M+Na]+	420.12426	198.6
[M-H]-	396.12776	194.1
[M+NH4]+	415.16886	197.9
[M+K]+	436.09820	194.9
[M+H-H2O]+	380.13230	178.3
[M+HCOO]-	442.13324	203.3
[M+CH3COO]-	456.14889	198.3
[M+Na-2H]-	418.10971	191.0
[M]+	397.13449	183.2
[M]-	397.13559	183.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.14232

191.6

[M+Na]+

420.12426

198.6

[M-H]-

396.12776

194.1

[M+NH4]+

415.16886

197.9

[M+K]+

436.09820

194.9

[M+H-H2O]+

380.13230

178.3

[M+HCOO]-

442.13324

203.3

[M+CH3COO]-

456.14889

198.3

[M+Na-2H]-

418.10971

191.0

[M]+

397.13449

183.2

[M]-

397.13559

183.2

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

Gsk3145095

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe