PubChemLite - Chembl335448 (C20H23F2N3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CC[C@@H](C4)NCCF

InChI

InChI=1S/C20H23F2N3O3/c1-11-17-14(12-2-3-12)8-15(20(27)28)19(26)25(17)10-16(22)18(11)24-7-4-13(9-24)23-6-5-21/h8,10,12-13,23H,2-7,9H2,1H3,(H,27,28)/t13-/m0/s1

InChIKey

BWWJJEXAWHIZKB-ZDUSSCGKSA-N

Compound name

1-cyclopropyl-7-fluoro-8-[(3S)-3-(2-fluoroethylamino)pyrrolidin-1-yl]-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]+	392.17803	189.3
[M+Na]+	414.15997	199.0
[M-H]-	390.16347	194.2
[M+NH4]+	409.20457	195.7
[M+K]+	430.13391	190.7
[M+H-H2O]+	374.16801	179.5
[M+HCOO]-	436.16895	204.1
[M+CH3COO]-	450.18460	225.6
[M+Na-2H]-	412.14542	186.0
[M]+	391.17020	189.9
[M]-	391.17130	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.17803

189.3

[M+Na]+

414.15997

199.0

[M-H]-

390.16347

194.2

[M+NH4]+

409.20457

195.7

[M+K]+

430.13391

190.7

[M+H-H2O]+

374.16801

179.5

[M+HCOO]-

436.16895

204.1

[M+CH3COO]-

450.18460

225.6

[M+Na-2H]-

412.14542

186.0

[M]+

391.17020

189.9

[M]-

391.17130

189.9

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

Chembl335448

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe