PubChemLite - 8-[3-(1-amino-cyclohexyl)-pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-4h-quinolizine-3-carboxylic acid (C24H30FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CCC(C4)C5(CCCCC5)N

InChI

InChI=1S/C24H30FN3O3/c1-14-20-17(15-5-6-15)11-18(23(30)31)22(29)28(20)13-19(25)21(14)27-10-7-16(12-27)24(26)8-3-2-4-9-24/h11,13,15-16H,2-10,12,26H2,1H3,(H,30,31)

InChIKey

BUGWEDQOZCQRCY-UHFFFAOYSA-N

Compound name

8-[3-(1-aminocyclohexyl)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]+	428.23438	201.0
[M+Na]+	450.21632	208.2
[M-H]-	426.21982	208.5
[M+NH4]+	445.26092	206.9
[M+K]+	466.19026	201.0
[M+H-H2O]+	410.22436	191.9
[M+HCOO]-	472.22530	211.7
[M+CH3COO]-	486.24095	207.7
[M+Na-2H]-	448.20177	195.9
[M]+	427.22655	197.0
[M]-	427.22765	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.23438

201.0

[M+Na]+

450.21632

208.2

[M-H]-

426.21982

208.5

[M+NH4]+

445.26092

206.9

[M+K]+

466.19026

201.0

[M+H-H2O]+

410.22436

191.9

[M+HCOO]-

472.22530

211.7

[M+CH3COO]-

486.24095

207.7

[M+Na-2H]-

448.20177

195.9

[M]+

427.22655

197.0

[M]-

427.22765

197.0

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

8-[3-(1-amino-cyclohexyl)-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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