PubChemLite - Chembl102706 (C24H24F3N3O6)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1N2CCN(CC2)C3=C(C=C4C(=C3OC(F)F)N(C=C(C4=O)C(=O)O)CCO)F

InChI

InChI=1S/C24H24F3N3O6/c1-35-18-5-3-2-4-17(18)28-6-8-29(9-7-28)20-16(25)12-14-19(22(20)36-24(26)27)30(10-11-31)13-15(21(14)32)23(33)34/h2-5,12-13,24,31H,6-11H2,1H3,(H,33,34)

InChIKey

XAZQGJJEMQKGKP-UHFFFAOYSA-N

Compound name

8-(difluoromethoxy)-6-fluoro-1-(2-hydroxyethyl)-7-[4-(2-methoxyphenyl)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]+	508.16898	219.6
[M+Na]+	530.15092	226.1
[M-H]-	506.15442	219.5
[M+NH4]+	525.19552	220.9
[M+K]+	546.12486	220.3
[M+H-H2O]+	490.15896	204.8
[M+HCOO]-	552.15990	225.6
[M+CH3COO]-	566.17555	241.3
[M+Na-2H]-	528.13637	214.8
[M]+	507.16115	217.6
[M]-	507.16225	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.16898

219.6

[M+Na]+

530.15092

226.1

[M-H]-

506.15442

219.5

[M+NH4]+

525.19552

220.9

[M+K]+

546.12486

220.3

[M+H-H2O]+

490.15896

204.8

[M+HCOO]-

552.15990

225.6

[M+CH3COO]-

566.17555

241.3

[M+Na-2H]-

528.13637

214.8

[M]+

507.16115

217.6

[M]-

507.16225

217.6

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

Chembl102706

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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