PubChemLite - 1-cyclopropyl-7-fluoro-8-[3-[(2-fluoroethylamino)methyl]pyrrolidin-1-yl]-9-methyl-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid (C21H27F2N3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1C(C=C(C2=O)C(=O)O)C3CC3)F)N4CCC(C4)CNCCF

InChI

InChI=1S/C21H27F2N3O3/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/h8,11,13-15,18,24H,2-7,9-10H2,1H3,(H,28,29)

InChIKey

RNTHEITZQLECAK-UHFFFAOYSA-N

Compound name

1-cyclopropyl-7-fluoro-8-[3-[(2-fluoroethylamino)methyl]pyrrolidin-1-yl]-9-methyl-4-oxo-1,9a-dihydroquinolizine-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]+	408.20934	195.2
[M+Na]+	430.19128	202.7
[M-H]-	406.19478	199.1
[M+NH4]+	425.23588	200.8
[M+K]+	446.16522	194.5
[M+H-H2O]+	390.19932	185.4
[M+HCOO]-	452.20026	206.8
[M+CH3COO]-	466.21591	229.1
[M+Na-2H]-	428.17673	189.7
[M]+	407.20151	193.4
[M]-	407.20261	193.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.20934

195.2

[M+Na]+

430.19128

202.7

[M-H]-

406.19478

199.1

[M+NH4]+

425.23588

200.8

[M+K]+

446.16522

194.5

[M+H-H2O]+

390.19932

185.4

[M+HCOO]-

452.20026

206.8

[M+CH3COO]-

466.21591

229.1

[M+Na-2H]-

428.17673

189.7

[M]+

407.20151

193.4

[M]-

407.20261

193.4

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

1-cyclopropyl-7-fluoro-8-[3-[(2-fluoroethylamino)methyl]pyrrolidin-1-yl]-9-methyl-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe