PubChemLite - Schembl8576003 (C21H24FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CC[C@@H](C4)C5(CC5)N

InChI

InChI=1S/C21H24FN3O3/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)21(23)5-6-21/h8,10,12-13H,2-7,9,23H2,1H3,(H,27,28)/t13-/m0/s1

InChIKey

WKTKKDKWRXVWOV-ZDUSSCGKSA-N

Compound name

8-[(3S)-3-(1-aminocyclopropyl)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]+	386.18746	191.9
[M+Na]+	408.16940	200.2
[M-H]-	384.17290	199.4
[M+NH4]+	403.21400	194.3
[M+K]+	424.14334	194.1
[M+H-H2O]+	368.17744	186.0
[M+HCOO]-	430.17838	204.2
[M+CH3COO]-	444.19403	198.5
[M+Na-2H]-	406.15485	187.8
[M]+	385.17963	193.7
[M]-	385.18073	193.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.18746

191.9

[M+Na]+

408.16940

200.2

[M-H]-

384.17290

199.4

[M+NH4]+

403.21400

194.3

[M+K]+

424.14334

194.1

[M+H-H2O]+

368.17744

186.0

[M+HCOO]-

430.17838

204.2

[M+CH3COO]-

444.19403

198.5

[M+Na-2H]-

406.15485

187.8

[M]+

385.17963

193.7

[M]-

385.18073

193.7

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

Schembl8576003

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe