8-((s)-1-amino-3-aza-bicyclo[3.1.0]hex-3-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-4h-quinolizine-3-carboxylic acid (C19H20FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CC5C[C@]5(C4)N

InChI

InChI=1S/C19H20FN3O3/c1-9-15-12(10-2-3-10)4-13(18(25)26)17(24)23(15)7-14(20)16(9)22-6-11-5-19(11,21)8-22/h4,7,10-11H,2-3,5-6,8,21H2,1H3,(H,25,26)/t11?,19-/m1/s1

InChIKey

WFQVDSKOEMCVRY-IMFVZPHKSA-N

Compound name

8-[(1S)-1-amino-3-azabicyclo[3.1.0]hexan-3-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]+	358.156136	189.2
[M+Na]+	380.138078	199.2
[M-H]-	356.141584	195.2
[M+NH4]+	375.182683	193.6
[M+K]+	396.112018	192.4
[M+H-H2O]+	340.146120	183.7
[M+HCOO]-	402.147061	201.2
[M+CH3COO]-	416.162711	196.3
[M+Na-2H]-	378.123526	186.8
[M]+	357.14831142	192.6
[M]-	357.14940858	192.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

358.156136

189.2

[M+Na]+

380.138078

199.2

[M-H]-

356.141584

195.2

[M+NH4]+

375.182683

193.6

[M+K]+

396.112018

192.4

[M+H-H2O]+

340.146120

183.7

[M+HCOO]-

402.147061

201.2

[M+CH3COO]-

416.162711

196.3

[M+Na-2H]-

378.123526

186.8

[M]+

357.14831142

192.6

[M]-

357.14940858

192.6

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

8-((s)-1-amino-3-aza-bicyclo[3.1.0]hex-3-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-4h-quinolizine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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