PubChemLite - Chembl74839 (C29H24F2N4O7)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C(=O)CN2CCN(CC2)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5=C(C=C(C=C5)[N+](=O)[O-])F)F

InChI

InChI=1S/C29H24F2N4O7/c1-42-19-5-2-17(3-6-19)27(36)16-32-8-10-33(11-9-32)26-14-25-20(13-23(26)31)28(37)21(29(38)39)15-34(25)24-7-4-18(35(40)41)12-22(24)30/h2-7,12-15H,8-11,16H2,1H3,(H,38,39)

InChIKey

BXULJEVEQXVSGT-UHFFFAOYSA-N

Compound name

6-fluoro-1-(2-fluoro-4-nitrophenyl)-7-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-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]+	579.16858	235.5
[M+Na]+	601.15052	238.8
[M-H]-	577.15402	240.8
[M+NH4]+	596.19512	232.4
[M+K]+	617.12446	228.8
[M+H-H2O]+	561.15856	223.3
[M+HCOO]-	623.15950	243.8
[M+CH3COO]-	637.17515	250.9
[M+Na-2H]-	599.13597	234.1
[M]+	578.16075	231.4
[M]-	578.16185	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.16858

235.5

[M+Na]+

601.15052

238.8

[M-H]-

577.15402

240.8

[M+NH4]+

596.19512

232.4

[M+K]+

617.12446

228.8

[M+H-H2O]+

561.15856

223.3

[M+HCOO]-

623.15950

243.8

[M+CH3COO]-

637.17515

250.9

[M+Na-2H]-

599.13597

234.1

[M]+

578.16075

231.4

[M]-

578.16185

231.4

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

Chembl74839

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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