PubChemLite - 3-quinolinecarboxylic acid, 7-[4-[(5-bromo-2,3-dihydro-2,3-dioxo-1h-indol-1-yl)methyl]-1-piperazinyl]-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo- (C26H22BrFN4O5)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)CN5C6=C(C=C(C=C6)Br)C(=O)C5=O)F)C(=O)O

InChI

InChI=1S/C26H22BrFN4O5/c27-14-1-4-20-16(9-14)24(34)25(35)32(20)13-29-5-7-30(8-6-29)22-11-21-17(10-19(22)28)23(33)18(26(36)37)12-31(21)15-2-3-15/h1,4,9-12,15H,2-3,5-8,13H2,(H,36,37)

InChIKey

MLUCRMRIVYOIKA-UHFFFAOYSA-N

Compound name

7-[4-[(5-bromo-2,3-dioxoindol-1-yl)methyl]piperazin-1-yl]-1-cyclopropyl-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]+	569.08302	234.8
[M+Na]+	591.06496	246.3
[M-H]-	567.06846	243.5
[M+NH4]+	586.10956	236.2
[M+K]+	607.03890	231.2
[M+H-H2O]+	551.07300	230.6
[M+HCOO]-	613.07394	241.3
[M+CH3COO]-	627.08959	241.0
[M+Na-2H]-	589.05041	229.1
[M]+	568.07519	252.5
[M]-	568.07629	252.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.08302

234.8

[M+Na]+

591.06496

246.3

[M-H]-

567.06846

243.5

[M+NH4]+

586.10956

236.2

[M+K]+

607.03890

231.2

[M+H-H2O]+

551.07300

230.6

[M+HCOO]-

613.07394

241.3

[M+CH3COO]-

627.08959

241.0

[M+Na-2H]-

589.05041

229.1

[M]+

568.07519

252.5

[M]-

568.07629

252.5

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

3-quinolinecarboxylic acid, 7-[4-[(5-bromo-2,3-dihydro-2,3-dioxo-1h-indol-1-yl)methyl]-1-piperazinyl]-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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