PubChemLite - Chembl104170 (C26H29F3N4O5)

Structural Information

Molecular Formula

SMILES

CN(C)CCN1C=C(C(=O)C2=CC(=C(C(=C21)OC(F)F)N3CCN(CC3)C4=CC=CC=C4OC)F)C(=O)O

InChI

InChI=1S/C26H29F3N4O5/c1-30(2)8-9-33-15-17(25(35)36)23(34)16-14-18(27)22(24(21(16)33)38-26(28)29)32-12-10-31(11-13-32)19-6-4-5-7-20(19)37-3/h4-7,14-15,26H,8-13H2,1-3H3,(H,35,36)

InChIKey

KSWXJPLKLVZJIR-UHFFFAOYSA-N

Compound name

8-(difluoromethoxy)-1-[2-(dimethylamino)ethyl]-6-fluoro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-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]+	535.21628	228.5
[M+Na]+	557.19822	234.0
[M-H]-	533.20172	230.7
[M+NH4]+	552.24282	229.7
[M+K]+	573.17216	229.1
[M+H-H2O]+	517.20626	213.0
[M+HCOO]-	579.20720	236.7
[M+CH3COO]-	593.22285	254.9
[M+Na-2H]-	555.18367	223.1
[M]+	534.20845	228.0
[M]-	534.20955	228.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.21628

228.5

[M+Na]+

557.19822

234.0

[M-H]-

533.20172

230.7

[M+NH4]+

552.24282

229.7

[M+K]+

573.17216

229.1

[M+H-H2O]+

517.20626

213.0

[M+HCOO]-

579.20720

236.7

[M+CH3COO]-

593.22285

254.9

[M+Na-2H]-

555.18367

223.1

[M]+

534.20845

228.0

[M]-

534.20955

228.0

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

Chembl104170

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe