PubChemLite - Chembl5270131 (C25H22ClFN4O5)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CN4C5=C(C=C(C=C5)Cl)C(=O)C4=O)F)C(=O)O

InChI

InChI=1S/C25H22ClFN4O5/c1-2-29-12-17(25(35)36)22(32)16-10-18(27)21(11-20(16)29)30-7-5-28(6-8-30)13-31-19-4-3-14(26)9-15(19)23(33)24(31)34/h3-4,9-12H,2,5-8,13H2,1H3,(H,35,36)

InChIKey

SCZNRIGZMNRLNI-UHFFFAOYSA-N

Compound name

7-[4-[(5-chloro-2,3-dioxoindol-1-yl)methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-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]+	513.13358	222.7
[M+Na]+	535.11552	232.5
[M-H]-	511.11902	226.9
[M+NH4]+	530.16012	227.4
[M+K]+	551.08946	224.3
[M+H-H2O]+	495.12356	210.6
[M+HCOO]-	557.12450	226.3
[M+CH3COO]-	571.14015	228.6
[M+Na-2H]-	533.10097	216.8
[M]+	512.12575	224.5
[M]-	512.12685	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.13358

222.7

[M+Na]+

535.11552

232.5

[M-H]-

511.11902

226.9

[M+NH4]+

530.16012

227.4

[M+K]+

551.08946

224.3

[M+H-H2O]+

495.12356

210.6

[M+HCOO]-

557.12450

226.3

[M+CH3COO]-

571.14015

228.6

[M+Na-2H]-

533.10097

216.8

[M]+

512.12575

224.5

[M]-

512.12685

224.5

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

Chembl5270131

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe