PubChemLite - Chembl307680 (C25H26FN3O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H26FN3O5/c1-3-28-14-19(25(32)33)24(31)18-12-20(26)22(13-21(18)28)29-10-8-27(9-11-29)15-23(30)16-4-6-17(34-2)7-5-16/h4-7,12-14H,3,8-11,15H2,1-2H3,(H,32,33)

InChIKey

CJFFFVQGLIGPQD-UHFFFAOYSA-N

Compound name

1-ethyl-6-fluoro-7-[4-[2-(4-methoxyphenyl)-2-oxoethyl]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]+	468.19292	213.4
[M+Na]+	490.17486	219.5
[M-H]-	466.17836	216.9
[M+NH4]+	485.21946	216.9
[M+K]+	506.14880	213.6
[M+H-H2O]+	450.18290	200.0
[M+HCOO]-	512.18384	222.8
[M+CH3COO]-	526.19949	236.9
[M+Na-2H]-	488.16031	210.2
[M]+	467.18509	212.9
[M]-	467.18619	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.19292

213.4

[M+Na]+

490.17486

219.5

[M-H]-

466.17836

216.9

[M+NH4]+

485.21946

216.9

[M+K]+

506.14880

213.6

[M+H-H2O]+

450.18290

200.0

[M+HCOO]-

512.18384

222.8

[M+CH3COO]-

526.19949

236.9

[M+Na-2H]-

488.16031

210.2

[M]+

467.18509

212.9

[M]-

467.18619

212.9

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

Chembl307680

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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