PubChemLite - Chembl80989 (C25H25ClF2N4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H25ClF2N4O4/c1-3-31-13-18(25(34)35)24(33)17-12-19(27)23(21(28)22(17)31)32-10-8-30(9-11-32)14-20(29-36-2)15-4-6-16(26)7-5-15/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,34,35)/b29-20+

InChIKey

ZTCLZPOCWNWEOK-ZTKZIYFRSA-N

Compound name

7-[4-[(2Z)-2-(4-chlorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]-1-ethyl-6,8-difluoro-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]+	519.16054	222.6
[M+Na]+	541.14248	230.4
[M-H]-	517.14598	226.2
[M+NH4]+	536.18708	225.9
[M+K]+	557.11642	223.0
[M+H-H2O]+	501.15052	208.7
[M+HCOO]-	563.15146	229.0
[M+CH3COO]-	577.16711	248.5
[M+Na-2H]-	539.12793	218.8
[M]+	518.15271	223.9
[M]-	518.15381	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.16054

222.6

[M+Na]+

541.14248

230.4

[M-H]-

517.14598

226.2

[M+NH4]+

536.18708

225.9

[M+K]+

557.11642

223.0

[M+H-H2O]+

501.15052

208.7

[M+HCOO]-

563.15146

229.0

[M+CH3COO]-

577.16711

248.5

[M+Na-2H]-

539.12793

218.8

[M]+

518.15271

223.9

[M]-

518.15381

223.9

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

Chembl80989

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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