PubChemLite - 8-[3-amino-3-(trifluoromethyl)pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid (C19H21F4N3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1C(C=C(C2=O)C(=O)O)C3CC3)F)N4CCC(C4)(C(F)(F)F)N

InChI

InChI=1S/C19H21F4N3O3/c1-9-14-11(10-2-3-10)6-12(17(28)29)16(27)26(14)7-13(20)15(9)25-5-4-18(24,8-25)19(21,22)23/h6-7,10-11,14H,2-5,8,24H2,1H3,(H,28,29)

InChIKey

ONIZIFABRMOBPE-UHFFFAOYSA-N

Compound name

8-[3-amino-3-(trifluoromethyl)pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-1,9a-dihydroquinolizine-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]+	416.15920	190.4
[M+Na]+	438.14114	200.0
[M-H]-	414.14464	192.1
[M+NH4]+	433.18574	197.4
[M+K]+	454.11508	192.7
[M+H-H2O]+	398.14918	181.1
[M+HCOO]-	460.15012	198.2
[M+CH3COO]-	474.16577	227.6
[M+Na-2H]-	436.12659	186.5
[M]+	415.15137	185.0
[M]-	415.15247	185.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.15920

190.4

[M+Na]+

438.14114

200.0

[M-H]-

414.14464

192.1

[M+NH4]+

433.18574

197.4

[M+K]+

454.11508

192.7

[M+H-H2O]+

398.14918

181.1

[M+HCOO]-

460.15012

198.2

[M+CH3COO]-

474.16577

227.6

[M+Na-2H]-

436.12659

186.5

[M]+

415.15137

185.0

[M]-

415.15247

185.0

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

8-[3-amino-3-(trifluoromethyl)pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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