PubChemLite - 1-cyclopropyl-8-((3r,4s)-3,4'-diamino-4-ethyl-[1,3']bipyrrolidinyl-1'-yl)-7-fluoro-9-methyl-4-oxo-4h-quinolizine-3-carboxylic acid (C24H32FN5O3)

Structural Information

Molecular Formula

SMILES

CC[C@H]1CN(C[C@@H]1N)C2CN(CC2N)C3=C(C4=C(C=C(C(=O)N4C=C3F)C(=O)O)C5CC5)C

InChI

InChI=1S/C24H32FN5O3/c1-3-13-7-28(9-18(13)26)20-11-29(10-19(20)27)22-12(2)21-15(14-4-5-14)6-16(24(32)33)23(31)30(21)8-17(22)25/h6,8,13-14,18-20H,3-5,7,9-11,26-27H2,1-2H3,(H,32,33)/t13-,18-,19?,20?/m0/s1

InChIKey

NIYBVQCBHGSFIJ-QRHNHHDZSA-N

Compound name

8-[3-amino-4-[(3R,4S)-3-amino-4-ethylpyrrolidin-1-yl]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-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]+	458.25621	208.6
[M+Na]+	480.23815	217.1
[M-H]-	456.24165	216.1
[M+NH4]+	475.28275	212.4
[M+K]+	496.21209	207.8
[M+H-H2O]+	440.24619	200.7
[M+HCOO]-	502.24713	220.8
[M+CH3COO]-	516.26278	215.2
[M+Na-2H]-	478.22360	198.9
[M]+	457.24838	207.0
[M]-	457.24948	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.25621

208.6

[M+Na]+

480.23815

217.1

[M-H]-

456.24165

216.1

[M+NH4]+

475.28275

212.4

[M+K]+

496.21209

207.8

[M+H-H2O]+

440.24619

200.7

[M+HCOO]-

502.24713

220.8

[M+CH3COO]-

516.26278

215.2

[M+Na-2H]-

478.22360

198.9

[M]+

457.24838

207.0

[M]-

457.24948

207.0

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

1-cyclopropyl-8-((3r,4s)-3,4'-diamino-4-ethyl-[1,3']bipyrrolidinyl-1'-yl)-7-fluoro-9-methyl-4-oxo-4h-quinolizine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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