PubChemLite - 1-cyclopropyl-7-fluoro-9-methyl-8-[(3s)-3-(methylamino)pyrrolidin-1-yl]-4-oxo-quinolizine-3-carboxylic acid (C19H22FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CC[C@@H](C4)NC

InChI

InChI=1S/C19H22FN3O3/c1-10-16-13(11-3-4-11)7-14(19(25)26)18(24)23(16)9-15(20)17(10)22-6-5-12(8-22)21-2/h7,9,11-12,21H,3-6,8H2,1-2H3,(H,25,26)/t12-/m0/s1

InChIKey

ORHNHLHZWBMJGP-LBPRGKRZSA-N

Compound name

1-cyclopropyl-7-fluoro-9-methyl-8-[(3S)-3-(methylamino)pyrrolidin-1-yl]-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]+	360.17180	183.8
[M+Na]+	382.15374	194.1
[M-H]-	358.15724	190.3
[M+NH4]+	377.19834	191.6
[M+K]+	398.12768	186.4
[M+H-H2O]+	342.16178	175.2
[M+HCOO]-	404.16272	200.0
[M+CH3COO]-	418.17837	220.3
[M+Na-2H]-	380.13919	181.5
[M]+	359.16397	185.1
[M]-	359.16507	185.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

360.17180

183.8

[M+Na]+

382.15374

194.1

[M-H]-

358.15724

190.3

[M+NH4]+

377.19834

191.6

[M+K]+

398.12768

186.4

[M+H-H2O]+

342.16178

175.2

[M+HCOO]-

404.16272

200.0

[M+CH3COO]-

418.17837

220.3

[M+Na-2H]-

380.13919

181.5

[M]+

359.16397

185.1

[M]-

359.16507

185.1

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-9-methyl-8-[(3s)-3-(methylamino)pyrrolidin-1-yl]-4-oxo-quinolizine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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