PubChemLite - 1-cyclopropyl-8-[3-((s)-1,5-diamino-pentyl)-pyrrolidin-1-yl]-7-fluoro-9-methyl-4-oxo-4h-quinolizine-3-carboxylic acid (C23H31FN4O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CCC(C4)[C@H](CCCCN)N

InChI

InChI=1S/C23H31FN4O3/c1-13-20-16(14-5-6-14)10-17(23(30)31)22(29)28(20)12-18(24)21(13)27-9-7-15(11-27)19(26)4-2-3-8-25/h10,12,14-15,19H,2-9,11,25-26H2,1H3,(H,30,31)/t15?,19-/m0/s1

InChIKey

BANMUXWQWMCXJI-FUBQLUNQSA-N

Compound name

1-cyclopropyl-8-[3-[(1S)-1,5-diaminopentyl]pyrrolidin-1-yl]-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]+	431.24528	200.2
[M+Na]+	453.22722	207.5
[M-H]-	429.23072	205.1
[M+NH4]+	448.27182	204.3
[M+K]+	469.20116	199.2
[M+H-H2O]+	413.23526	191.5
[M+HCOO]-	475.23620	214.1
[M+CH3COO]-	489.25185	236.7
[M+Na-2H]-	451.21267	194.3
[M]+	430.23745	200.1
[M]-	430.23855	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.24528

200.2

[M+Na]+

453.22722

207.5

[M-H]-

429.23072

205.1

[M+NH4]+

448.27182

204.3

[M+K]+

469.20116

199.2

[M+H-H2O]+

413.23526

191.5

[M+HCOO]-

475.23620

214.1

[M+CH3COO]-

489.25185

236.7

[M+Na-2H]-

451.21267

194.3

[M]+

430.23745

200.1

[M]-

430.23855

200.1

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

1-cyclopropyl-8-[3-((s)-1,5-diamino-pentyl)-pyrrolidin-1-yl]-7-fluoro-9-methyl-4-oxo-4h-quinolizine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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