PubChemLite - ((3s,4r)-amino-trifluoromethyl-pyrrolidin-1-yl)-cyclopropyl-fluoro-methyl-oxo-4h-quinolizine-3-carboxylic acid (C19H19F4N3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4C[C@H]([C@@H](C4)N)C(F)(F)F

InChI

InChI=1S/C19H19F4N3O3/c1-8-15-10(9-2-3-9)4-11(18(28)29)17(27)26(15)6-13(20)16(8)25-5-12(14(24)7-25)19(21,22)23/h4,6,9,12,14H,2-3,5,7,24H2,1H3,(H,28,29)/t12-,14-/m1/s1

InChIKey

QIBFOLUQWXIMLX-TZMCWYRMSA-N

Compound name

8-[(3S,4R)-3-amino-4-(trifluoromethyl)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]+	414.14354	189.3
[M+Na]+	436.12548	200.6
[M-H]-	412.12898	191.9
[M+NH4]+	431.17008	194.9
[M+K]+	452.09942	191.9
[M+H-H2O]+	396.13352	179.1
[M+HCOO]-	458.13446	200.1
[M+CH3COO]-	472.15011	228.6
[M+Na-2H]-	434.11093	185.1
[M]+	413.13571	186.4
[M]-	413.13681	186.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.14354

189.3

[M+Na]+

436.12548

200.6

[M-H]-

412.12898

191.9

[M+NH4]+

431.17008

194.9

[M+K]+

452.09942

191.9

[M+H-H2O]+

396.13352

179.1

[M+HCOO]-

458.13446

200.1

[M+CH3COO]-

472.15011

228.6

[M+Na-2H]-

434.11093

185.1

[M]+

413.13571

186.4

[M]-

413.13681

186.4

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

((3s,4r)-amino-trifluoromethyl-pyrrolidin-1-yl)-cyclopropyl-fluoro-methyl-oxo-4h-quinolizine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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