PubChemLite - Pd160352 (C24H26FN3O3)

Structural Information

Molecular Formula

SMILES

CC1CN(CC(N1)C)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)C)C)F

InChI

InChI=1S/C24H26FN3O3/c1-13-5-6-20(14(2)7-13)28-12-18(24(30)31)23(29)17-8-19(25)22(9-21(17)28)27-10-15(3)26-16(4)11-27/h5-9,12,15-16,26H,10-11H2,1-4H3,(H,30,31)

InChIKey

XTITXBINAHKLTQ-UHFFFAOYSA-N

Compound name

1-(2,4-dimethylphenyl)-7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-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]+	424.20311	207.8
[M+Na]+	446.18505	216.5
[M-H]-	422.18855	210.9
[M+NH4]+	441.22965	213.6
[M+K]+	462.15899	208.5
[M+H-H2O]+	406.19309	195.6
[M+HCOO]-	468.19403	216.6
[M+CH3COO]-	482.20968	214.4
[M+Na-2H]-	444.17050	203.7
[M]+	423.19528	204.7
[M]-	423.19638	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.20311

207.8

[M+Na]+

446.18505

216.5

[M-H]-

422.18855

210.9

[M+NH4]+

441.22965

213.6

[M+K]+

462.15899

208.5

[M+H-H2O]+

406.19309

195.6

[M+HCOO]-

468.19403

216.6

[M+CH3COO]-

482.20968

214.4

[M+Na-2H]-

444.17050

203.7

[M]+

423.19528

204.7

[M]-

423.19638

204.7

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

Pd160352

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe