PubChemLite - Pd161323 (C23H22F3N3O4)

Structural Information

Molecular Formula

SMILES

CCC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)F

InChI

InChI=1S/C23H22F3N3O4/c1-3-13-10-28(7-6-27-13)20-17(26)9-14-19(22(20)33-2)29(11-15(21(14)30)23(31)32)18-5-4-12(24)8-16(18)25/h4-5,8-9,11,13,27H,3,6-7,10H2,1-2H3,(H,31,32)

InChIKey

CVVQZULQONLVPP-UHFFFAOYSA-N

Compound name

1-(2,4-difluorophenyl)-7-(3-ethylpiperazin-1-yl)-6-fluoro-8-methoxy-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]+	462.16353	213.0
[M+Na]+	484.14547	222.0
[M-H]-	460.14897	213.5
[M+NH4]+	479.19007	217.0
[M+K]+	500.11941	213.9
[M+H-H2O]+	444.15351	198.8
[M+HCOO]-	506.15445	220.1
[M+CH3COO]-	520.17010	234.4
[M+Na-2H]-	482.13092	208.3
[M]+	461.15570	208.9
[M]-	461.15680	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.16353

213.0

[M+Na]+

484.14547

222.0

[M-H]-

460.14897

213.5

[M+NH4]+

479.19007

217.0

[M+K]+

500.11941

213.9

[M+H-H2O]+

444.15351

198.8

[M+HCOO]-

506.15445

220.1

[M+CH3COO]-

520.17010

234.4

[M+Na-2H]-

482.13092

208.3

[M]+

461.15570

208.9

[M]-

461.15680

208.9

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

Pd161323

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe