PubChemLite - Chembl4582877 (C26H25BrFN7O4S)

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(=S)N)F)C(=O)O

InChI

InChI=1S/C26H25BrFN7O4S/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

XXFDJCAMWIGBSI-UHFFFAOYSA-N

Compound name

7-[4-[[5-bromo-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]+	630.09291	226.6
[M+Na]+	652.07485	236.2
[M-H]-	628.07835	234.1
[M+NH4]+	647.11945	230.5
[M+K]+	668.04879	222.3
[M+H-H2O]+	612.08289	222.1
[M+HCOO]-	674.08383	234.0
[M+CH3COO]-	688.09948	233.4
[M+Na-2H]-	650.06030	225.7
[M]+	629.08508	246.7
[M]-	629.08618	246.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

630.09291

226.6

[M+Na]+

652.07485

236.2

[M-H]-

628.07835

234.1

[M+NH4]+

647.11945

230.5

[M+K]+

668.04879

222.3

[M+H-H2O]+

612.08289

222.1

[M+HCOO]-

674.08383

234.0

[M+CH3COO]-

688.09948

233.4

[M+Na-2H]-

650.06030

225.7

[M]+

629.08508

246.7

[M]-

629.08618

246.7

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

Chembl4582877

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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