PubChemLite - Schembl7505303 (C23H23FN4O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CCN(CC4)C5=CC=CC=N5

InChI

InChI=1S/C23H23FN4O3/c1-14-20-16(15-5-6-15)12-17(23(30)31)22(29)28(20)13-18(24)21(14)27-10-8-26(9-11-27)19-4-2-3-7-25-19/h2-4,7,12-13,15H,5-6,8-11H2,1H3,(H,30,31)

InChIKey

RAPHRGCUSHWSGZ-UHFFFAOYSA-N

Compound name

1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(4-pyridin-2-ylpiperazin-1-yl)quinolizine-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]+	423.18268	212.6
[M+Na]+	445.16462	221.9
[M-H]-	421.16812	217.9
[M+NH4]+	440.20922	212.5
[M+K]+	461.13856	212.6
[M+H-H2O]+	405.17266	199.4
[M+HCOO]-	467.17360	222.7
[M+CH3COO]-	481.18925	218.3
[M+Na-2H]-	443.15007	210.2
[M]+	422.17485	211.1
[M]-	422.17595	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.18268

212.6

[M+Na]+

445.16462

221.9

[M-H]-

421.16812

217.9

[M+NH4]+

440.20922

212.5

[M+K]+

461.13856

212.6

[M+H-H2O]+

405.17266

199.4

[M+HCOO]-

467.17360

222.7

[M+CH3COO]-

481.18925

218.3

[M+Na-2H]-

443.15007

210.2

[M]+

422.17485

211.1

[M]-

422.17595

211.1

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

Schembl7505303

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe