PubChemLite - Chembl463680 (C28H23FN4O7)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=C(C=C5C(=C4)N(C=C(C5=O)C(=O)O)C6=CC=C(C=C6)F)[N+](=O)[O-]

InChI

InChI=1S/C28H23FN4O7/c29-18-2-4-19(5-3-18)32-15-21(28(35)36)27(34)20-12-24(33(37)38)23(13-22(20)32)31-9-7-30(8-10-31)14-17-1-6-25-26(11-17)40-16-39-25/h1-6,11-13,15H,7-10,14,16H2,(H,35,36)

InChIKey

VZCPQKYPFXRGEP-UHFFFAOYSA-N

Compound name

7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-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]+	547.16238	227.2
[M+Na]+	569.14432	230.5
[M-H]-	545.14782	236.2
[M+NH4]+	564.18892	225.5
[M+K]+	585.11826	222.7
[M+H-H2O]+	529.15236	217.2
[M+HCOO]-	591.15330	235.0
[M+CH3COO]-	605.16895	243.7
[M+Na-2H]-	567.12977	227.5
[M]+	546.15455	224.1
[M]-	546.15565	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.16238

227.2

[M+Na]+

569.14432

230.5

[M-H]-

545.14782

236.2

[M+NH4]+

564.18892

225.5

[M+K]+

585.11826

222.7

[M+H-H2O]+

529.15236

217.2

[M+HCOO]-

591.15330

235.0

[M+CH3COO]-

605.16895

243.7

[M+Na-2H]-

567.12977

227.5

[M]+

546.15455

224.1

[M]-

546.15565

224.1

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

Chembl463680

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe