PubChemLite - Chembl75686 (C25H27FN6O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H27FN6O4/c1-2-31-14-18(24(34)35)23(33)17-12-19(26)22(13-21(17)31)32-10-8-30(9-11-32)15-20(28-29-25(27)36)16-6-4-3-5-7-16/h3-7,12-14H,2,8-11,15H2,1H3,(H,34,35)(H3,27,29,36)/b28-20-

InChIKey

YIEAOVSDDZGBHJ-RRAHZORUSA-N

Compound name

7-[4-[(2E)-2-(carbamoylhydrazinylidene)-2-phenylethyl]piperazin-1-yl]-1-ethyl-6-fluoro-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]+	495.21508	217.4
[M+Na]+	517.19702	220.9
[M-H]-	493.20052	221.5
[M+NH4]+	512.24162	219.2
[M+K]+	533.17096	215.3
[M+H-H2O]+	477.20506	203.9
[M+HCOO]-	539.20600	230.2
[M+CH3COO]-	553.22165	250.2
[M+Na-2H]-	515.18247	216.1
[M]+	494.20725	213.0
[M]-	494.20835	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.21508

217.4

[M+Na]+

517.19702

220.9

[M-H]-

493.20052

221.5

[M+NH4]+

512.24162

219.2

[M+K]+

533.17096

215.3

[M+H-H2O]+

477.20506

203.9

[M+HCOO]-

539.20600

230.2

[M+CH3COO]-

553.22165

250.2

[M+Na-2H]-

515.18247

216.1

[M]+

494.20725

213.0

[M]-

494.20835

213.0

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

Chembl75686

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe