PubChemLite - Schembl7499469 (C24H30FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CCC(CC4)N5CCCCC5

InChI

InChI=1S/C24H30FN3O3/c1-15-21-18(16-5-6-16)13-19(24(30)31)23(29)28(21)14-20(25)22(15)27-11-7-17(8-12-27)26-9-3-2-4-10-26/h13-14,16-17H,2-12H2,1H3,(H,30,31)

InChIKey

IUSZEUVCEKVPAR-UHFFFAOYSA-N

Compound name

1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(4-piperidin-1-ylpiperidin-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]+	428.23438	210.7
[M+Na]+	450.21632	216.8
[M-H]-	426.21982	216.1
[M+NH4]+	445.26092	211.6
[M+K]+	466.19026	208.8
[M+H-H2O]+	410.22436	198.1
[M+HCOO]-	472.22530	217.7
[M+CH3COO]-	486.24095	215.5
[M+Na-2H]-	448.20177	205.4
[M]+	427.22655	205.3
[M]-	427.22765	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.23438

210.7

[M+Na]+

450.21632

216.8

[M-H]-

426.21982

216.1

[M+NH4]+

445.26092

211.6

[M+K]+

466.19026

208.8

[M+H-H2O]+

410.22436

198.1

[M+HCOO]-

472.22530

217.7

[M+CH3COO]-

486.24095

215.5

[M+Na-2H]-

448.20177

205.4

[M]+

427.22655

205.3

[M]-

427.22765

205.3

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

Schembl7499469

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe