PubChemLite - Schembl8561704 (C19H22FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CCC[C@@H](C4)N

InChI

InChI=1S/C19H22FN3O3/c1-10-16-13(11-4-5-11)7-14(19(25)26)18(24)23(16)9-15(20)17(10)22-6-2-3-12(21)8-22/h7,9,11-12H,2-6,8,21H2,1H3,(H,25,26)/t12-/m0/s1

InChIKey

UGRLROASGRWGAN-LBPRGKRZSA-N

Compound name

8-[(3S)-3-aminopiperidin-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]+	360.17180	186.8
[M+Na]+	382.15374	196.2
[M-H]-	358.15724	192.1
[M+NH4]+	377.19834	192.3
[M+K]+	398.12768	188.7
[M+H-H2O]+	342.16178	177.0
[M+HCOO]-	404.16272	200.3
[M+CH3COO]-	418.17837	220.6
[M+Na-2H]-	380.13919	184.9
[M]+	359.16397	184.9
[M]-	359.16507	184.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

360.17180

186.8

[M+Na]+

382.15374

196.2

[M-H]-

358.15724

192.1

[M+NH4]+

377.19834

192.3

[M+K]+

398.12768

188.7

[M+H-H2O]+

342.16178

177.0

[M+HCOO]-

404.16272

200.3

[M+CH3COO]-

418.17837

220.6

[M+Na-2H]-

380.13919

184.9

[M]+

359.16397

184.9

[M]-

359.16507

184.9

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

Schembl8561704

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe