PubChemLite - Chembl78610 (C28H22F2N4O6)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CC(=O)C2=CC=C(C=C2)F)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5=CC=C(C=C5)[N+](=O)[O-])F

InChI

InChI=1S/C28H22F2N4O6/c29-18-3-1-17(2-4-18)26(35)16-31-9-11-32(12-10-31)25-14-24-21(13-23(25)30)27(36)22(28(37)38)15-33(24)19-5-7-20(8-6-19)34(39)40/h1-8,13-15H,9-12,16H2,(H,37,38)

InChIKey

WAOFNVCMBRFNOA-UHFFFAOYSA-N

Compound name

6-fluoro-7-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-1-(4-nitrophenyl)-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]+	549.15804	228.1
[M+Na]+	571.13998	231.5
[M-H]-	547.14348	233.2
[M+NH4]+	566.18458	226.1
[M+K]+	587.11392	220.6
[M+H-H2O]+	531.14802	216.2
[M+HCOO]-	593.14896	236.7
[M+CH3COO]-	607.16461	244.6
[M+Na-2H]-	569.12543	227.4
[M]+	548.15021	222.0
[M]-	548.15131	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.15804

228.1

[M+Na]+

571.13998

231.5

[M-H]-

547.14348

233.2

[M+NH4]+

566.18458

226.1

[M+K]+

587.11392

220.6

[M+H-H2O]+

531.14802

216.2

[M+HCOO]-

593.14896

236.7

[M+CH3COO]-

607.16461

244.6

[M+Na-2H]-

569.12543

227.4

[M]+

548.15021

222.0

[M]-

548.15131

222.0

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

Chembl78610

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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