PubChemLite - Chembl317019 (C21H20F3N5O5)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=C(C=C3C(=C2OC(F)F)N(C=C(C3=O)C(=O)O)CCO)F)C4=NC=CC=N4

InChI

InChI=1S/C21H20F3N5O5/c22-14-10-12-15(29(8-9-30)11-13(17(12)31)19(32)33)18(34-20(23)24)16(14)27-4-6-28(7-5-27)21-25-2-1-3-26-21/h1-3,10-11,20,30H,4-9H2,(H,32,33)

InChIKey

OWXQOLQCSGTBEJ-UHFFFAOYSA-N

Compound name

8-(difluoromethoxy)-6-fluoro-1-(2-hydroxyethyl)-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)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]+	480.14894	212.9
[M+Na]+	502.13088	220.2
[M-H]-	478.13438	210.5
[M+NH4]+	497.17548	212.5
[M+K]+	518.10482	212.9
[M+H-H2O]+	462.13892	197.5
[M+HCOO]-	524.13986	217.2
[M+CH3COO]-	538.15551	234.6
[M+Na-2H]-	500.11633	210.3
[M]+	479.14111	209.1
[M]-	479.14221	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.14894

212.9

[M+Na]+

502.13088

220.2

[M-H]-

478.13438

210.5

[M+NH4]+

497.17548

212.5

[M+K]+

518.10482

212.9

[M+H-H2O]+

462.13892

197.5

[M+HCOO]-

524.13986

217.2

[M+CH3COO]-

538.15551

234.6

[M+Na-2H]-

500.11633

210.3

[M]+

479.14111

209.1

[M]-

479.14221

209.1

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

Chembl317019

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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