PubChemLite - Chembl104145 (C23H21F3N4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H21F3N4O4/c24-16-11-14-18(30(13-4-5-13)12-15(20(14)31)22(32)33)21(34-23(25)26)19(16)29-9-7-28(8-10-29)17-3-1-2-6-27-17/h1-3,6,11-13,23H,4-5,7-10H2,(H,32,33)

InChIKey

AVSJOAGBKLJMBP-UHFFFAOYSA-N

Compound name

1-cyclopropyl-8-(difluoromethoxy)-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]+	475.15878	217.0
[M+Na]+	497.14072	225.6
[M-H]-	473.14422	219.7
[M+NH4]+	492.18532	214.5
[M+K]+	513.11466	216.5
[M+H-H2O]+	457.14876	202.1
[M+HCOO]-	519.14970	224.2
[M+CH3COO]-	533.16535	221.3
[M+Na-2H]-	495.12617	212.9
[M]+	474.15095	214.5
[M]-	474.15205	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.15878

217.0

[M+Na]+

497.14072

225.6

[M-H]-

473.14422

219.7

[M+NH4]+

492.18532

214.5

[M+K]+

513.11466

216.5

[M+H-H2O]+

457.14876

202.1

[M+HCOO]-

519.14970

224.2

[M+CH3COO]-

533.16535

221.3

[M+Na-2H]-

495.12617

212.9

[M]+

474.15095

214.5

[M]-

474.15205

214.5

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

Chembl104145

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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