PubChemLite - Schembl9059185 (C30H28F2N4O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=CC=C(C=C2)F)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5=CC(=CC=C5)N6CCOCC6)F

InChI

InChI=1S/C30H28F2N4O4/c31-20-4-6-21(7-5-20)33-8-10-35(11-9-33)28-18-27-24(17-26(28)32)29(37)25(30(38)39)19-36(27)23-3-1-2-22(16-23)34-12-14-40-15-13-34/h1-7,16-19H,8-15H2,(H,38,39)

InChIKey

UOENYHUVBIWAPD-UHFFFAOYSA-N

Compound name

6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-(3-morpholin-4-ylphenyl)-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]+	547.21518	237.9
[M+Na]+	569.19712	242.3
[M-H]-	545.20062	244.1
[M+NH4]+	564.24172	234.0
[M+K]+	585.17106	234.3
[M+H-H2O]+	529.20516	219.2
[M+HCOO]-	591.20610	240.3
[M+CH3COO]-	605.22175	240.1
[M+Na-2H]-	567.18257	232.6
[M]+	546.20735	229.4
[M]-	546.20845	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.21518

237.9

[M+Na]+

569.19712

242.3

[M-H]-

545.20062

244.1

[M+NH4]+

564.24172

234.0

[M+K]+

585.17106

234.3

[M+H-H2O]+

529.20516

219.2

[M+HCOO]-

591.20610

240.3

[M+CH3COO]-

605.22175

240.1

[M+Na-2H]-

567.18257

232.6

[M]+

546.20735

229.4

[M]-

546.20845

229.4

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

Schembl9059185

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe