PubChemLite - Chembl163637 (C23H21F3N4O3)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)C(F)F)N4CCN(CC4)C5=CC=CC=N5)F)C(=O)O

InChI

InChI=1S/C23H21F3N4O3/c24-16-11-14-19(30(13-4-5-13)12-15(21(14)31)23(32)33)18(22(25)26)20(16)29-9-7-28(8-10-29)17-3-1-2-6-27-17/h1-3,6,11-13,22H,4-5,7-10H2,(H,32,33)

InChIKey

WNHMYEHPTPIPJB-UHFFFAOYSA-N

Compound name

1-cyclopropyl-8-(difluoromethyl)-6-fluoro-4-oxo-7-(4-pyridin-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]+	459.16388	214.2
[M+Na]+	481.14582	223.1
[M-H]-	457.14932	216.9
[M+NH4]+	476.19042	212.5
[M+K]+	497.11976	213.4
[M+H-H2O]+	441.15386	199.4
[M+HCOO]-	503.15480	221.4
[M+CH3COO]-	517.17045	218.7
[M+Na-2H]-	479.13127	210.0
[M]+	458.15605	210.4
[M]-	458.15715	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.16388

214.2

[M+Na]+

481.14582

223.1

[M-H]-

457.14932

216.9

[M+NH4]+

476.19042

212.5

[M+K]+

497.11976

213.4

[M+H-H2O]+

441.15386

199.4

[M+HCOO]-

503.15480

221.4

[M+CH3COO]-

517.17045

218.7

[M+Na-2H]-

479.13127

210.0

[M]+

458.15605

210.4

[M]-

458.15715

210.4

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

Chembl163637

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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