PubChemLite - 5-amino-1-tert-butyl-6-fluoro-4-oxo-7-[4-[2-(pyrimidine-4-carbonylamino)ethyl]piperazin-1-yl]quinoline-3-carboxylic acid (C25H30FN7O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)N1C=C(C(=O)C2=C(C(=C(C=C21)N3CCN(CC3)CCNC(=O)C4=NC=NC=C4)F)N)C(=O)O

InChI

InChI=1S/C25H30FN7O4/c1-25(2,3)33-13-15(24(36)37)22(34)19-17(33)12-18(20(26)21(19)27)32-10-8-31(9-11-32)7-6-29-23(35)16-4-5-28-14-30-16/h4-5,12-14H,6-11,27H2,1-3H3,(H,29,35)(H,36,37)

InChIKey

ZDGOOJFZPIUXJS-UHFFFAOYSA-N

Compound name

5-amino-1-tert-butyl-6-fluoro-4-oxo-7-[4-[2-(pyrimidine-4-carbonylamino)ethyl]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]+	512.24162	228.0
[M+Na]+	534.22356	233.1
[M-H]-	510.22706	229.1
[M+NH4]+	529.26816	226.6
[M+K]+	550.19750	226.5
[M+H-H2O]+	494.23160	214.7
[M+HCOO]-	556.23254	234.6
[M+CH3COO]-	570.24819	249.7
[M+Na-2H]-	532.20901	227.2
[M]+	511.23379	224.5
[M]-	511.23489	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.24162

228.0

[M+Na]+

534.22356

233.1

[M-H]-

510.22706

229.1

[M+NH4]+

529.26816

226.6

[M+K]+

550.19750

226.5

[M+H-H2O]+

494.23160

214.7

[M+HCOO]-

556.23254

234.6

[M+CH3COO]-

570.24819

249.7

[M+Na-2H]-

532.20901

227.2

[M]+

511.23379

224.5

[M]-

511.23489

224.5

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

5-amino-1-tert-butyl-6-fluoro-4-oxo-7-[4-[2-(pyrimidine-4-carbonylamino)ethyl]piperazin-1-yl]quinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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