PubChemLite - 1-cyclopropyl-8-((3s,4r)-3,4'-diamino-4-methyl-[1,3']bipyrrolidinyl-1'-yl)-7-fluoro-9-methyl-4-oxo-4h-quinolizine-3-carboxylic acid (C23H30FN5O3)

Structural Information

Molecular Formula

SMILES

C[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/C23H30FN5O3/c1-11-6-27(8-17(11)25)19-10-28(9-18(19)26)21-12(2)20-14(13-3-4-13)5-15(23(31)32)22(30)29(20)7-16(21)24/h5,7,11,13,17-19H,3-4,6,8-10,25-26H2,1-2H3,(H,31,32)/t11-,17-,18?,19?/m1/s1

InChIKey

AKUFUDLYFFOGIR-SLIDCCDUSA-N

Compound name

8-[3-amino-4-[(3S,4R)-3-amino-4-methylpyrrolidin-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]+	444.24056	204.9
[M+Na]+	466.22250	213.8
[M-H]-	442.22600	212.6
[M+NH4]+	461.26710	209.2
[M+K]+	482.19644	204.7
[M+H-H2O]+	426.23054	197.1
[M+HCOO]-	488.23148	217.4
[M+CH3COO]-	502.24713	211.9
[M+Na-2H]-	464.20795	195.6
[M]+	443.23273	202.9
[M]-	443.23383	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.24056

204.9

[M+Na]+

466.22250

213.8

[M-H]-

442.22600

212.6

[M+NH4]+

461.26710

209.2

[M+K]+

482.19644

204.7

[M+H-H2O]+

426.23054

197.1

[M+HCOO]-

488.23148

217.4

[M+CH3COO]-

502.24713

211.9

[M+Na-2H]-

464.20795

195.6

[M]+

443.23273

202.9

[M]-

443.23383

202.9

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

1-cyclopropyl-8-((3s,4r)-3,4'-diamino-4-methyl-[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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