PubChemLite - 1-cyclopropyl-6-fluoro-7-[4-[(e)-4-[4-(2-fluorophenyl)piperazin-1-yl]but-2-enyl]piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid (C31H35F2N5O3)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)C/C=C/CN5CCN(CC5)C6=CC=CC=C6F)F)C(=O)O

InChI

InChI=1S/C31H35F2N5O3/c32-25-5-1-2-6-27(25)36-15-11-34(12-16-36)9-3-4-10-35-13-17-37(18-14-35)29-20-28-23(19-26(29)33)30(39)24(31(40)41)21-38(28)22-7-8-22/h1-6,19-22H,7-18H2,(H,40,41)/b4-3+

InChIKey

OAQZDWVAHJQHIH-ONEGZZNKSA-N

Compound name

1-cyclopropyl-6-fluoro-7-[4-[(E)-4-[4-(2-fluorophenyl)piperazin-1-yl]but-2-enyl]piperazin-1-yl]-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]+	564.27808	250.1
[M+Na]+	586.26002	254.9
[M-H]-	562.26352	253.4
[M+NH4]+	581.30462	242.2
[M+K]+	602.23396	243.2
[M+H-H2O]+	546.26806	233.2
[M+HCOO]-	608.26900	252.2
[M+CH3COO]-	622.28465	250.3
[M+Na-2H]-	584.24547	241.6
[M]+	563.27025	243.4
[M]-	563.27135	243.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.27808

250.1

[M+Na]+

586.26002

254.9

[M-H]-

562.26352

253.4

[M+NH4]+

581.30462

242.2

[M+K]+

602.23396

243.2

[M+H-H2O]+

546.26806

233.2

[M+HCOO]-

608.26900

252.2

[M+CH3COO]-

622.28465

250.3

[M+Na-2H]-

584.24547

241.6

[M]+

563.27025

243.4

[M]-

563.27135

243.4

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

1-cyclopropyl-6-fluoro-7-[4-[(e)-4-[4-(2-fluorophenyl)piperazin-1-yl]but-2-enyl]piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe