PubChemLite - Chembl335162 (C21H25F2N3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CCC(C4)CNCCF

InChI

InChI=1S/C21H25F2N3O3/c1-12-18-15(14-2-3-14)8-16(21(28)29)20(27)26(18)11-17(23)19(12)25-7-4-13(10-25)9-24-6-5-22/h8,11,13-14,24H,2-7,9-10H2,1H3,(H,28,29)

InChIKey

HANPEKCGUZAVLS-UHFFFAOYSA-N

Compound name

1-cyclopropyl-7-fluoro-8-[3-[(2-fluoroethylamino)methyl]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-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]+	406.19368	193.4
[M+Na]+	428.17562	202.6
[M-H]-	404.17912	198.0
[M+NH4]+	423.22022	199.2
[M+K]+	444.14956	194.1
[M+H-H2O]+	388.18366	183.4
[M+HCOO]-	450.18460	207.9
[M+CH3COO]-	464.20025	228.4
[M+Na-2H]-	426.16107	189.6
[M]+	405.18585	194.2
[M]-	405.18695	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.19368

193.4

[M+Na]+

428.17562

202.6

[M-H]-

404.17912

198.0

[M+NH4]+

423.22022

199.2

[M+K]+

444.14956

194.1

[M+H-H2O]+

388.18366

183.4

[M+HCOO]-

450.18460

207.9

[M+CH3COO]-

464.20025

228.4

[M+Na-2H]-

426.16107

189.6

[M]+

405.18585

194.2

[M]-

405.18695

194.2

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

Chembl335162

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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