PubChemLite - Chembl5277562 (C25H22BrFN4O5)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CN4C5=C(C=C(C=C5)Br)C(=O)C4=O)F)C(=O)O

InChI

InChI=1S/C25H22BrFN4O5/c1-2-29-12-17(25(35)36)22(32)16-10-18(27)21(11-20(16)29)30-7-5-28(6-8-30)13-31-19-4-3-14(26)9-15(19)23(33)24(31)34/h3-4,9-12H,2,5-8,13H2,1H3,(H,35,36)

InChIKey

FUUOOUCQMXHEDP-UHFFFAOYSA-N

Compound name

7-[4-[(5-bromo-2,3-dioxoindol-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]+	557.08302	225.3
[M+Na]+	579.06496	235.8
[M-H]-	555.06846	231.8
[M+NH4]+	574.10956	231.5
[M+K]+	595.03890	222.6
[M+H-H2O]+	539.07300	220.4
[M+HCOO]-	601.07394	231.8
[M+CH3COO]-	615.08959	232.6
[M+Na-2H]-	577.05041	220.9
[M]+	556.07519	242.8
[M]-	556.07629	242.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.08302

225.3

[M+Na]+

579.06496

235.8

[M-H]-

555.06846

231.8

[M+NH4]+

574.10956

231.5

[M+K]+

595.03890

222.6

[M+H-H2O]+

539.07300

220.4

[M+HCOO]-

601.07394

231.8

[M+CH3COO]-

615.08959

232.6

[M+Na-2H]-

577.05041

220.9

[M]+

556.07519

242.8

[M]-

556.07629

242.8

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

Chembl5277562

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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