PubChemLite - 1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-{[n4-5'-bromo- 3'-(semicarbazidimino)-1'-isatino) methyl] n'-piperazinyl}-3-quinoline carboxylic acid (C26H25BrFN7O5)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CN4C5=C(C=C(C=C5)Br)C(=C4O)N=NC(=O)N)F)C(=O)O

InChI

InChI=1S/C26H25BrFN7O5/c1-2-33-12-17(25(38)39)23(36)16-10-18(28)21(11-20(16)33)34-7-5-32(6-8-34)13-35-19-4-3-14(27)9-15(19)22(24(35)37)30-31-26(29)40/h3-4,9-12,37H,2,5-8,13H2,1H3,(H2,29,40)(H,38,39)

InChIKey

KMKUDBWBYGYVAI-UHFFFAOYSA-N

Compound name

7-[4-[[5-bromo-3-(carbamoyldiazenyl)-2-hydroxyindol-1-yl]methyl]piperazin-1-yl]-1-ethyl-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]+	614.11574	231.9
[M+Na]+	636.09768	240.6
[M-H]-	612.10118	239.7
[M+NH4]+	631.14228	235.3
[M+K]+	652.07162	228.3
[M+H-H2O]+	596.10572	225.4
[M+HCOO]-	658.10666	243.3
[M+CH3COO]-	672.12231	264.2
[M+Na-2H]-	634.08313	230.6
[M]+	613.10791	250.4
[M]-	613.10901	250.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.11574

231.9

[M+Na]+

636.09768

240.6

[M-H]-

612.10118

239.7

[M+NH4]+

631.14228

235.3

[M+K]+

652.07162

228.3

[M+H-H2O]+

596.10572

225.4

[M+HCOO]-

658.10666

243.3

[M+CH3COO]-

672.12231

264.2

[M+Na-2H]-

634.08313

230.6

[M]+

613.10791

250.4

[M]-

613.10901

250.4

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

1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-{[n4-5'-bromo- 3'-(semicarbazidimino)-1'-isatino) methyl] n'-piperazinyl}-3-quinoline carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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