PubChemLite - Pd 139735 (C21H23F4N3O3)

Structural Information

Molecular Formula

SMILES

CC(C1CCN(C1)C2=C(C=C3C(=C2C(F)(F)F)N(C=C(C3=O)C(=O)O)C4CC4)F)NC

InChI

InChI=1S/C21H23F4N3O3/c1-10(26-2)11-5-6-27(8-11)18-15(22)7-13-17(16(18)21(23,24)25)28(12-3-4-12)9-14(19(13)29)20(30)31/h7,9-12,26H,3-6,8H2,1-2H3,(H,30,31)

InChIKey

LNTNNMBWJUVBRJ-UHFFFAOYSA-N

Compound name

1-cyclopropyl-6-fluoro-7-[3-[1-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid

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]+	442.17482	195.5
[M+Na]+	464.15676	204.7
[M-H]-	440.16026	197.9
[M+NH4]+	459.20136	199.8
[M+K]+	480.13070	196.5
[M+H-H2O]+	424.16480	184.9
[M+HCOO]-	486.16574	205.4
[M+CH3COO]-	500.18139	234.2
[M+Na-2H]-	462.14221	191.1
[M]+	441.16699	193.2
[M]-	441.16809	193.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.17482

195.5

[M+Na]+

464.15676

204.7

[M-H]-

440.16026

197.9

[M+NH4]+

459.20136

199.8

[M+K]+

480.13070

196.5

[M+H-H2O]+

424.16480

184.9

[M+HCOO]-

486.16574

205.4

[M+CH3COO]-

500.18139

234.2

[M+Na-2H]-

462.14221

191.1

[M]+

441.16699

193.2

[M]-

441.16809

193.2

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

Pd 139735

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe