PubChemLite - Chembl463819 (C25H19FN4O7)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)[N+](=O)[O-])C(=O)C5=CC=CO5

InChI

InChI=1S/C25H19FN4O7/c26-15-3-5-16(6-4-15)29-14-18(25(33)34)23(31)17-12-21(30(35)36)20(13-19(17)29)27-7-9-28(10-8-27)24(32)22-2-1-11-37-22/h1-6,11-14H,7-10H2,(H,33,34)

InChIKey

QYSCAVAIJFMZNB-UHFFFAOYSA-N

Compound name

1-(4-fluorophenyl)-7-[4-(furan-2-carbonyl)piperazin-1-yl]-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]+	507.13106	214.5
[M+Na]+	529.11300	219.2
[M-H]-	505.11650	223.1
[M+NH4]+	524.15760	215.1
[M+K]+	545.08694	211.0
[M+H-H2O]+	489.12104	205.6
[M+HCOO]-	551.12198	227.1
[M+CH3COO]-	565.13763	233.7
[M+Na-2H]-	527.09845	215.4
[M]+	506.12323	212.3
[M]-	506.12433	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.13106

214.5

[M+Na]+

529.11300

219.2

[M-H]-

505.11650

223.1

[M+NH4]+

524.15760

215.1

[M+K]+

545.08694

211.0

[M+H-H2O]+

489.12104

205.6

[M+HCOO]-

551.12198

227.1

[M+CH3COO]-

565.13763

233.7

[M+Na-2H]-

527.09845

215.4

[M]+

506.12323

212.3

[M]-

506.12433

212.3

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

Chembl463819

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe