PubChemLite - Chembl4640624 (C25H27FN4O4)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C/C(=N/O)/C4=CC=C(C=C4)C)F)C(=O)O

InChI

InChI=1S/C25H27FN4O4/c1-3-29-14-19(25(32)33)24(31)18-12-20(26)23(13-22(18)29)30-10-8-28(9-11-30)15-21(27-34)17-6-4-16(2)5-7-17/h4-7,12-14,34H,3,8-11,15H2,1-2H3,(H,32,33)/b27-21-

InChIKey

VVIZSLWGTVNNHB-MEFGMAGPSA-N

Compound name

1-ethyl-6-fluoro-7-[4-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethyl]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]+	467.20891	214.6
[M+Na]+	489.19085	220.3
[M-H]-	465.19435	218.1
[M+NH4]+	484.23545	218.1
[M+K]+	505.16479	213.6
[M+H-H2O]+	449.19889	201.4
[M+HCOO]-	511.19983	225.0
[M+CH3COO]-	525.21548	239.4
[M+Na-2H]-	487.17630	212.0
[M]+	466.20108	212.1
[M]-	466.20218	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.20891

214.6

[M+Na]+

489.19085

220.3

[M-H]-

465.19435

218.1

[M+NH4]+

484.23545

218.1

[M+K]+

505.16479

213.6

[M+H-H2O]+

449.19889

201.4

[M+HCOO]-

511.19983

225.0

[M+CH3COO]-

525.21548

239.4

[M+Na-2H]-

487.17630

212.0

[M]+

466.20108

212.1

[M]-

466.20218

212.1

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

Chembl4640624

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe