PubChemLite - 8-[3-amino-4-((r)-7-amino-5-aza-spiro[2.4]hept-5-yl)-pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-4h-quinolizine-3-carboxylic acid (C24H30FN5O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CC(C(C4)N5C[C@@H](C6(C5)CC6)N)N

InChI

InChI=1S/C24H30FN5O3/c1-12-20-14(13-2-3-13)6-15(23(32)33)22(31)30(20)7-16(25)21(12)28-8-17(26)18(9-28)29-10-19(27)24(11-29)4-5-24/h6-7,13,17-19H,2-5,8-11,26-27H2,1H3,(H,32,33)/t17?,18?,19-/m0/s1

InChIKey

PADMUQPAZZQYEW-ACBHZAAOSA-N

Compound name

8-[3-amino-4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-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]+	456.24056	205.5
[M+Na]+	478.22250	213.1
[M-H]-	454.22600	213.3
[M+NH4]+	473.26710	205.9
[M+K]+	494.19644	205.2
[M+H-H2O]+	438.23054	201.0
[M+HCOO]-	500.23148	215.1
[M+CH3COO]-	514.24713	210.4
[M+Na-2H]-	476.20795	197.7
[M]+	455.23273	205.4
[M]-	455.23383	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.24056

205.5

[M+Na]+

478.22250

213.1

[M-H]-

454.22600

213.3

[M+NH4]+

473.26710

205.9

[M+K]+

494.19644

205.2

[M+H-H2O]+

438.23054

201.0

[M+HCOO]-

500.23148

215.1

[M+CH3COO]-

514.24713

210.4

[M+Na-2H]-

476.20795

197.7

[M]+

455.23273

205.4

[M]-

455.23383

205.4

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

8-[3-amino-4-((r)-7-amino-5-aza-spiro[2.4]hept-5-yl)-pyrrolidin-1-yl]-1-cyclopropyl-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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