PubChemLite - 8-[3-((s)-1-amino-2-methyl-propyl)-pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-4h-quinolizine-3-carboxylic acid (C22H28FN3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H28FN3O3/c1-11(2)18(24)14-6-7-25(9-14)20-12(3)19-15(13-4-5-13)8-16(22(28)29)21(27)26(19)10-17(20)23/h8,10-11,13-14,18H,4-7,9,24H2,1-3H3,(H,28,29)/t14?,18-/m0/s1

InChIKey

CRJAKJBUSTVIHE-IBYPIGCZSA-N

Compound name

8-[3-[(1S)-1-amino-2-methylpropyl]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]+	402.21874	193.6
[M+Na]+	424.20068	201.8
[M-H]-	400.20418	199.2
[M+NH4]+	419.24528	199.3
[M+K]+	440.17462	194.5
[M+H-H2O]+	384.20872	185.3
[M+HCOO]-	446.20966	206.4
[M+CH3COO]-	460.22531	230.1
[M+Na-2H]-	422.18613	187.1
[M]+	401.21091	193.9
[M]-	401.21201	193.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.21874

193.6

[M+Na]+

424.20068

201.8

[M-H]-

400.20418

199.2

[M+NH4]+

419.24528

199.3

[M+K]+

440.17462

194.5

[M+H-H2O]+

384.20872

185.3

[M+HCOO]-

446.20966

206.4

[M+CH3COO]-

460.22531

230.1

[M+Na-2H]-

422.18613

187.1

[M]+

401.21091

193.9

[M]-

401.21201

193.9

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

8-[3-((s)-1-amino-2-methyl-propyl)-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

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