PubChemLite - Chembl4645549 (C23H22FN3O4S)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)CC(=O)C5=CC=CS5)F)C(=O)O

InChI

InChI=1S/C23H22FN3O4S/c24-17-10-15-18(27(14-3-4-14)12-16(22(15)29)23(30)31)11-19(17)26-7-5-25(6-8-26)13-20(28)21-2-1-9-32-21/h1-2,9-12,14H,3-8,13H2,(H,30,31)

InChIKey

NNENMJSILGMMQS-UHFFFAOYSA-N

Compound name

1-cyclopropyl-6-fluoro-4-oxo-7-[4-(2-oxo-2-thiophen-2-ylethyl)piperazin-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]+	456.13878	203.6
[M+Na]+	478.12072	212.6
[M-H]-	454.12422	210.8
[M+NH4]+	473.16532	206.0
[M+K]+	494.09466	204.4
[M+H-H2O]+	438.12876	194.1
[M+HCOO]-	500.12970	212.6
[M+CH3COO]-	514.14535	210.5
[M+Na-2H]-	476.10617	198.9
[M]+	455.13095	206.7
[M]-	455.13205	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.13878

203.6

[M+Na]+

478.12072

212.6

[M-H]-

454.12422

210.8

[M+NH4]+

473.16532

206.0

[M+K]+

494.09466

204.4

[M+H-H2O]+

438.12876

194.1

[M+HCOO]-

500.12970

212.6

[M+CH3COO]-

514.14535

210.5

[M+Na-2H]-

476.10617

198.9

[M]+

455.13095

206.7

[M]-

455.13205

206.7

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

Chembl4645549

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe