PubChemLite - Chembl5289307 (C26H26FN7O4S)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CN4C5=CC=CC=C5C(=C4O)N=NC(=S)N)F)C(=O)O

InChI

InChI=1S/C26H26FN7O4S/c1-2-32-13-17(25(37)38)23(35)16-11-18(27)21(12-20(16)32)33-9-7-31(8-10-33)14-34-19-6-4-3-5-15(19)22(24(34)36)29-30-26(28)39/h3-6,11-13,36H,2,7-10,14H2,1H3,(H2,28,39)(H,37,38)

InChIKey

AMGGCZMOIFYPFE-UHFFFAOYSA-N

Compound name

7-[4-[[3-(carbamothioyldiazenyl)-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]+	552.18238	228.8
[M+Na]+	574.16432	236.4
[M-H]-	550.16782	234.2
[M+NH4]+	569.20892	231.4
[M+K]+	590.13826	229.0
[M+H-H2O]+	534.17236	217.7
[M+HCOO]-	596.17330	238.0
[M+CH3COO]-	610.18895	234.0
[M+Na-2H]-	572.14977	226.8
[M]+	551.17455	230.9
[M]-	551.17565	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.18238

228.8

[M+Na]+

574.16432

236.4

[M-H]-

550.16782

234.2

[M+NH4]+

569.20892

231.4

[M+K]+

590.13826

229.0

[M+H-H2O]+

534.17236

217.7

[M+HCOO]-

596.17330

238.0

[M+CH3COO]-

610.18895

234.0

[M+Na-2H]-

572.14977

226.8

[M]+

551.17455

230.9

[M]-

551.17565

230.9

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

Chembl5289307

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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