PubChemLite - Chembl67194 (C29H34FN5O3)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)CC5=CC=C(C=C5)CN6CCNCC6)F)C(=O)O

InChI

InChI=1S/C29H34FN5O3/c30-25-15-23-26(35(22-5-6-22)19-24(28(23)36)29(37)38)16-27(25)34-13-11-33(12-14-34)18-21-3-1-20(2-4-21)17-32-9-7-31-8-10-32/h1-4,15-16,19,22,31H,5-14,17-18H2,(H,37,38)

InChIKey

HFPVYECPJUAGMF-UHFFFAOYSA-N

Compound name

1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]quinoline-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]+	520.27188	237.1
[M+Na]+	542.25382	241.4
[M-H]-	518.25732	240.7
[M+NH4]+	537.29842	230.3
[M+K]+	558.22776	230.6
[M+H-H2O]+	502.26186	221.9
[M+HCOO]-	564.26280	239.6
[M+CH3COO]-	578.27845	238.1
[M+Na-2H]-	540.23927	231.0
[M]+	519.26405	229.7
[M]-	519.26515	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.27188

237.1

[M+Na]+

542.25382

241.4

[M-H]-

518.25732

240.7

[M+NH4]+

537.29842

230.3

[M+K]+

558.22776

230.6

[M+H-H2O]+

502.26186

221.9

[M+HCOO]-

564.26280

239.6

[M+CH3COO]-

578.27845

238.1

[M+Na-2H]-

540.23927

231.0

[M]+

519.26405

229.7

[M]-

519.26515

229.7

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

Chembl67194

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe