PubChemLite - Chembl518850 (C27H21ClFN3O6)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1(C2=CC=C(C=C2)Cl)O)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5=CC=C(C=C5)F)[N+](=O)[O-]

InChI

InChI=1S/C27H21ClFN3O6/c28-17-3-1-16(2-4-17)27(36)9-11-30(12-10-27)23-14-22-20(13-24(23)32(37)38)25(33)21(26(34)35)15-31(22)19-7-5-18(29)6-8-19/h1-8,13-15,36H,9-12H2,(H,34,35)

InChIKey

FMNLKQWKPHFGFL-UHFFFAOYSA-N

Compound name

7-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)-6-nitro-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]+	538.11758	223.4
[M+Na]+	560.09952	228.6
[M-H]-	536.10302	229.9
[M+NH4]+	555.14412	225.9
[M+K]+	576.07346	217.9
[M+H-H2O]+	520.10756	214.3
[M+HCOO]-	582.10850	229.9
[M+CH3COO]-	596.12415	237.2
[M+Na-2H]-	558.08497	224.9
[M]+	537.10975	220.6
[M]-	537.11085	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.11758

223.4

[M+Na]+

560.09952

228.6

[M-H]-

536.10302

229.9

[M+NH4]+

555.14412

225.9

[M+K]+

576.07346

217.9

[M+H-H2O]+

520.10756

214.3

[M+HCOO]-

582.10850

229.9

[M+CH3COO]-

596.12415

237.2

[M+Na-2H]-

558.08497

224.9

[M]+

537.10975

220.6

[M]-

537.11085

220.6

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

Chembl518850

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe