PubChemLite - 1-cyclopropyl-7-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]piperazin-1-yl]-6-fluoro-4-oxo-quinoline-3-carboxylic acid (C31H27Cl2FN4O4)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)C(=O)CC5=CC=CC=C5NC6=C(C=CC=C6Cl)Cl)F)C(=O)O

InChI

InChI=1S/C31H27Cl2FN4O4/c32-22-5-3-6-23(33)29(22)35-25-7-2-1-4-18(25)14-28(39)37-12-10-36(11-13-37)27-16-26-20(15-24(27)34)30(40)21(31(41)42)17-38(26)19-8-9-19/h1-7,15-17,19,35H,8-14H2,(H,41,42)

InChIKey

CEJRDHQDRICASX-UHFFFAOYSA-N

Compound name

1-cyclopropyl-7-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]piperazin-1-yl]-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]+	609.14662	234.9
[M+Na]+	631.12856	242.3
[M-H]-	607.13206	242.6
[M+NH4]+	626.17316	229.8
[M+K]+	647.10250	233.1
[M+H-H2O]+	591.13660	222.0
[M+HCOO]-	653.13754	236.5
[M+CH3COO]-	667.15319	238.2
[M+Na-2H]-	629.11401	230.1
[M]+	608.13879	237.8
[M]-	608.13989	237.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.14662

234.9

[M+Na]+

631.12856

242.3

[M-H]-

607.13206

242.6

[M+NH4]+

626.17316

229.8

[M+K]+

647.10250

233.1

[M+H-H2O]+

591.13660

222.0

[M+HCOO]-

653.13754

236.5

[M+CH3COO]-

667.15319

238.2

[M+Na-2H]-

629.11401

230.1

[M]+

608.13879

237.8

[M]-

608.13989

237.8

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

1-cyclopropyl-7-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]piperazin-1-yl]-6-fluoro-4-oxo-quinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe