PubChemLite - Chembl4444235 (C26H25ClFN7O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H25ClFN7O4S/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

YIFAOSNXJCMZIP-UHFFFAOYSA-N

Compound name

7-[4-[[3-(carbamothioyldiazenyl)-5-chloro-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]+	586.14338	235.1
[M+Na]+	608.12532	244.0
[M-H]-	584.12882	240.7
[M+NH4]+	603.16992	237.6
[M+K]+	624.09926	236.1
[M+H-H2O]+	568.13336	224.9
[M+HCOO]-	630.13430	239.9
[M+CH3COO]-	644.14995	240.2
[M+Na-2H]-	606.11077	232.1
[M]+	585.13555	240.1
[M]-	585.13665	240.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.14338

235.1

[M+Na]+

608.12532

244.0

[M-H]-

584.12882

240.7

[M+NH4]+

603.16992

237.6

[M+K]+

624.09926

236.1

[M+H-H2O]+

568.13336

224.9

[M+HCOO]-

630.13430

239.9

[M+CH3COO]-

644.14995

240.2

[M+Na-2H]-

606.11077

232.1

[M]+

585.13555

240.1

[M]-

585.13665

240.1

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

Chembl4444235

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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