PubChemLite - Chembl448699 (C33H26ClFN4O5)

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(C5=CC=CC=C5)C6=CC=C(C=C6)Cl

InChI

InChI=1S/C33H26ClFN4O5/c34-23-8-6-22(7-9-23)31(21-4-2-1-3-5-21)37-16-14-36(15-17-37)29-19-28-26(18-30(29)39(43)44)32(40)27(33(41)42)20-38(28)25-12-10-24(35)11-13-25/h1-13,18-20,31H,14-17H2,(H,41,42)

InChIKey

JEGHIODKJOMECZ-UHFFFAOYSA-N

Compound name

7-[4-[(4-chlorophenyl)-phenylmethyl]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]+	613.16488	243.2
[M+Na]+	635.14682	245.1
[M-H]-	611.15032	251.2
[M+NH4]+	630.19142	238.8
[M+K]+	651.12076	233.2
[M+H-H2O]+	595.15486	230.3
[M+HCOO]-	657.15580	247.1
[M+CH3COO]-	671.17145	254.0
[M+Na-2H]-	633.13227	242.1
[M]+	612.15705	238.9
[M]-	612.15815	238.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.16488

243.2

[M+Na]+

635.14682

245.1

[M-H]-

611.15032

251.2

[M+NH4]+

630.19142

238.8

[M+K]+

651.12076

233.2

[M+H-H2O]+

595.15486

230.3

[M+HCOO]-

657.15580

247.1

[M+CH3COO]-

671.17145

254.0

[M+Na-2H]-

633.13227

242.1

[M]+

612.15705

238.9

[M]-

612.15815

238.9

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

Chembl448699

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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