PubChemLite - 3-quinolinecarboxylic acid, 7-[4-[[2-[(2,6-dichlorophenyl)amino]phenyl]acetyl]-1-piperazinyl]-1-ethyl-6-fluoro-1,4-dihydro-4-oxo- (C30H27Cl2FN4O4)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C(=O)CC4=CC=CC=C4NC5=C(C=CC=C5Cl)Cl)F)C(=O)O

InChI

InChI=1S/C30H27Cl2FN4O4/c1-2-35-17-20(30(40)41)29(39)19-15-23(33)26(16-25(19)35)36-10-12-37(13-11-36)27(38)14-18-6-3-4-9-24(18)34-28-21(31)7-5-8-22(28)32/h3-9,15-17,34H,2,10-14H2,1H3,(H,40,41)

InChIKey

BMFYWVSTDVLYEY-UHFFFAOYSA-N

Compound name

7-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]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]+	597.14662	238.2
[M+Na]+	619.12856	245.2
[M-H]-	595.13206	243.9
[M+NH4]+	614.17316	237.9
[M+K]+	635.10250	236.7
[M+H-H2O]+	579.13660	224.2
[M+HCOO]-	641.13754	238.7
[M+CH3COO]-	655.15319	242.0
[M+Na-2H]-	617.11401	233.5
[M]+	596.13879	240.0
[M]-	596.13989	240.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.14662

238.2

[M+Na]+

619.12856

245.2

[M-H]-

595.13206

243.9

[M+NH4]+

614.17316

237.9

[M+K]+

635.10250

236.7

[M+H-H2O]+

579.13660

224.2

[M+HCOO]-

641.13754

238.7

[M+CH3COO]-

655.15319

242.0

[M+Na-2H]-

617.11401

233.5

[M]+

596.13879

240.0

[M]-

596.13989

240.0

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-[[2-[(2,6-dichlorophenyl)amino]phenyl]acetyl]-1-piperazinyl]-1-ethyl-6-fluoro-1,4-dihydro-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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