PubChemLite - Chembl300332 (C19H21F2N3O3)

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)CF

InChI

InChI=1S/C19H21F2N3O3/c1-9-16-12(10-2-3-10)4-13(19(26)27)18(25)24(16)7-14(21)17(9)23-6-11(5-20)15(22)8-23/h4,7,10-11,15H,2-3,5-6,8,22H2,1H3,(H,26,27)/t11-,15-/m0/s1

InChIKey

AADYLSNYLTUYNV-NHYWBVRUSA-N

Compound name

8-[(3R,4S)-3-amino-4-(fluoromethyl)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]+	378.16238	185.8
[M+Na]+	400.14432	196.8
[M-H]-	376.14782	190.8
[M+NH4]+	395.18892	192.8
[M+K]+	416.11826	188.3
[M+H-H2O]+	360.15236	176.6
[M+HCOO]-	422.15330	200.3
[M+CH3COO]-	436.16895	223.7
[M+Na-2H]-	398.12977	181.4
[M]+	377.15455	185.6
[M]-	377.15565	185.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.16238

185.8

[M+Na]+

400.14432

196.8

[M-H]-

376.14782

190.8

[M+NH4]+

395.18892

192.8

[M+K]+

416.11826

188.3

[M+H-H2O]+

360.15236

176.6

[M+HCOO]-

422.15330

200.3

[M+CH3COO]-

436.16895

223.7

[M+Na-2H]-

398.12977

181.4

[M]+

377.15455

185.6

[M]-

377.15565

185.6

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

Chembl300332

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe