PubChemLite - Chembl3091653 (C32H32F2N6O5)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCN(C(C3)C)CC4=C(C(=CC=C4)/C(=N/NC(=O)C5=CC=NC=C5)/C)O)F)C(=O)O

InChI

InChI=1S/C32H32F2N6O5/c1-4-38-17-24(32(44)45)30(42)23-14-25(33)28(26(34)27(23)38)40-13-12-39(18(2)15-40)16-21-6-5-7-22(29(21)41)19(3)36-37-31(43)20-8-10-35-11-9-20/h5-11,14,17-18,41H,4,12-13,15-16H2,1-3H3,(H,37,43)(H,44,45)/b36-19+

InChIKey

ZABVBFAPKAHJHP-ODNPBWNPSA-N

Compound name

1-ethyl-6,8-difluoro-7-[4-[[2-hydroxy-3-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]phenyl]methyl]-3-methylpiperazin-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]+	619.24751	252.1
[M+Na]+	641.22945	256.6
[M-H]-	617.23295	256.3
[M+NH4]+	636.27405	247.2
[M+K]+	657.20339	249.4
[M+H-H2O]+	601.23749	235.8
[M+HCOO]-	663.23843	258.7
[M+CH3COO]-	677.25408	272.2
[M+Na-2H]-	639.21490	246.3
[M]+	618.23968	249.4
[M]-	618.24078	249.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.24751

252.1

[M+Na]+

641.22945

256.6

[M-H]-

617.23295

256.3

[M+NH4]+

636.27405

247.2

[M+K]+

657.20339

249.4

[M+H-H2O]+

601.23749

235.8

[M+HCOO]-

663.23843

258.7

[M+CH3COO]-

677.25408

272.2

[M+Na-2H]-

639.21490

246.3

[M]+

618.23968

249.4

[M]-

618.24078

249.4

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

Chembl3091653

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe