PubChemLite - 8-[(3r,4s)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylic acid (C20H21F4N3O3)

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)C(F)(F)F)CN

InChI

InChI=1S/C20H21F4N3O3/c1-9-16-12(10-2-3-10)4-13(19(29)30)18(28)27(16)8-15(21)17(9)26-6-11(5-25)14(7-26)20(22,23)24/h4,8,10-11,14H,2-3,5-7,25H2,1H3,(H,29,30)/t11-,14-/m1/s1

InChIKey

YUZIJJUXEOWGHG-BXUZGUMPSA-N

Compound name

8-[(3R,4S)-3-(aminomethyl)-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]+	428.15920	193.4
[M+Na]+	450.14114	204.2
[M-H]-	426.14464	195.8
[M+NH4]+	445.18574	198.4
[M+K]+	466.11508	195.3
[M+H-H2O]+	410.14918	183.0
[M+HCOO]-	472.15012	203.9
[M+CH3COO]-	486.16577	231.4
[M+Na-2H]-	448.12659	188.8
[M]+	427.15137	190.9
[M]-	427.15247	190.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.15920

193.4

[M+Na]+

450.14114

204.2

[M-H]-

426.14464

195.8

[M+NH4]+

445.18574

198.4

[M+K]+

466.11508

195.3

[M+H-H2O]+

410.14918

183.0

[M+HCOO]-

472.15012

203.9

[M+CH3COO]-

486.16577

231.4

[M+Na-2H]-

448.12659

188.8

[M]+

427.15137

190.9

[M]-

427.15247

190.9

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

8-[(3r,4s)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe