PubChemLite - Schembl968932 (C20H23F2N3O4)

Structural Information

Molecular Formula

SMILES

CC1CN(CC(N1)C)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)[C@@H]4C[C@@H]4F)F

InChI

InChI=1S/C20H23F2N3O4/c1-9-6-24(7-10(2)23-9)17-14(22)4-11-16(19(17)29-3)25(15-5-13(15)21)8-12(18(11)26)20(27)28/h4,8-10,13,15,23H,5-7H2,1-3H3,(H,27,28)/t9?,10?,13-,15+/m0/s1

InChIKey

PSQTXTQFOURBOF-YODWPWMVSA-N

Compound name

7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-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]+	408.17293	202.0
[M+Na]+	430.15487	212.8
[M-H]-	406.15837	204.2
[M+NH4]+	425.19947	204.5
[M+K]+	446.12881	204.1
[M+H-H2O]+	390.16291	190.9
[M+HCOO]-	452.16385	210.8
[M+CH3COO]-	466.17950	226.7
[M+Na-2H]-	428.14032	197.2
[M]+	407.16510	201.8
[M]-	407.16620	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.17293

202.0

[M+Na]+

430.15487

212.8

[M-H]-

406.15837

204.2

[M+NH4]+

425.19947

204.5

[M+K]+

446.12881

204.1

[M+H-H2O]+

390.16291

190.9

[M+HCOO]-

452.16385

210.8

[M+CH3COO]-

466.17950

226.7

[M+Na-2H]-

428.14032

197.2

[M]+

407.16510

201.8

[M]-

407.16620

201.8

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

Schembl968932

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe