PubChemLite - Chembl463039 (C27H23FN4O5)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1C2=CC=CC=C2)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/C27H23FN4O5/c1-29-11-12-30(16-25(29)17-5-3-2-4-6-17)23-14-22-20(13-24(23)32(36)37)26(33)21(27(34)35)15-31(22)19-9-7-18(28)8-10-19/h2-10,13-15,25H,11-12,16H2,1H3,(H,34,35)

InChIKey

CDTCGYREXCFZHW-UHFFFAOYSA-N

Compound name

1-(4-fluorophenyl)-7-(4-methyl-3-phenylpiperazin-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]+	503.17253	221.0
[M+Na]+	525.15447	225.3
[M-H]-	501.15797	227.6
[M+NH4]+	520.19907	221.3
[M+K]+	541.12841	214.1
[M+H-H2O]+	485.16251	210.0
[M+HCOO]-	547.16345	231.7
[M+CH3COO]-	561.17910	237.0
[M+Na-2H]-	523.13992	221.8
[M]+	502.16470	215.5
[M]-	502.16580	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.17253

221.0

[M+Na]+

525.15447

225.3

[M-H]-

501.15797

227.6

[M+NH4]+

520.19907

221.3

[M+K]+

541.12841

214.1

[M+H-H2O]+

485.16251

210.0

[M+HCOO]-

547.16345

231.7

[M+CH3COO]-

561.17910

237.0

[M+Na-2H]-

523.13992

221.8

[M]+

502.16470

215.5

[M]-

502.16580

215.5

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

Chembl463039

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe