PubChemLite - Schembl10919289 (C25H23F2N3O4)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)CC(=O)C5=CC=C(C=C5)F)F)C(=O)O

InChI

InChI=1S/C25H23F2N3O4/c26-16-3-1-15(2-4-16)23(31)14-28-7-9-29(10-8-28)22-12-21-18(11-20(22)27)24(32)19(25(33)34)13-30(21)17-5-6-17/h1-4,11-13,17H,5-10,14H2,(H,33,34)

InChIKey

GXHALRAJVXGGMG-UHFFFAOYSA-N

Compound name

1-cyclopropyl-6-fluoro-7-[4-[2-(4-fluorophenyl)-2-oxoethyl]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]+	468.17293	214.4
[M+Na]+	490.15487	222.4
[M-H]-	466.15837	219.5
[M+NH4]+	485.19947	213.5
[M+K]+	506.12881	213.7
[M+H-H2O]+	450.16291	200.9
[M+HCOO]-	512.16385	223.5
[M+CH3COO]-	526.17950	219.5
[M+Na-2H]-	488.14032	210.2
[M]+	467.16510	212.5
[M]-	467.16620	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.17293

214.4

[M+Na]+

490.15487

222.4

[M-H]-

466.15837

219.5

[M+NH4]+

485.19947

213.5

[M+K]+

506.12881

213.7

[M+H-H2O]+

450.16291

200.9

[M+HCOO]-

512.16385

223.5

[M+CH3COO]-

526.17950

219.5

[M+Na-2H]-

488.14032

210.2

[M]+

467.16510

212.5

[M]-

467.16620

212.5

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

Schembl10919289

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe