PubChemLite - Chembl104055 (C22H22F3N5O4)

Structural Information

Molecular Formula

SMILES

CC(C)N1C=C(C(=O)C2=CC(=C(C(=C21)OC(F)F)N3CCN(CC3)C4=NC=CC=N4)F)C(=O)O

InChI

InChI=1S/C22H22F3N5O4/c1-12(2)30-11-14(20(32)33)18(31)13-10-15(23)17(19(16(13)30)34-21(24)25)28-6-8-29(9-7-28)22-26-4-3-5-27-22/h3-5,10-12,21H,6-9H2,1-2H3,(H,32,33)

InChIKey

WAYGBHIIBOZNMN-UHFFFAOYSA-N

Compound name

8-(difluoromethoxy)-6-fluoro-4-oxo-1-propan-2-yl-7-(4-pyrimidin-2-ylpiperazin-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]+	478.16966	214.1
[M+Na]+	500.15160	221.5
[M-H]-	476.15510	212.9
[M+NH4]+	495.19620	214.5
[M+K]+	516.12554	214.4
[M+H-H2O]+	460.15964	198.6
[M+HCOO]-	522.16058	218.4
[M+CH3COO]-	536.17623	238.1
[M+Na-2H]-	498.13705	210.2
[M]+	477.16183	210.5
[M]-	477.16293	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.16966

214.1

[M+Na]+

500.15160

221.5

[M-H]-

476.15510

212.9

[M+NH4]+

495.19620

214.5

[M+K]+

516.12554

214.4

[M+H-H2O]+

460.15964

198.6

[M+HCOO]-

522.16058

218.4

[M+CH3COO]-

536.17623

238.1

[M+Na-2H]-

498.13705

210.2

[M]+

477.16183

210.5

[M]-

477.16293

210.5

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

Chembl104055

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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