PubChemLite - Chembl131863 (C20H22FN3O5)

Structural Information

Molecular Formula

SMILES

C1CN(CC=C1C2=C(C=C(C=C2)N3C[C@@H](OC3=O)COC4=NOC=C4)F)CCO

InChI

InChI=1S/C20H22FN3O5/c21-18-11-15(1-2-17(18)14-3-6-23(7-4-14)8-9-25)24-12-16(29-20(24)26)13-27-19-5-10-28-22-19/h1-3,5,10-11,16,25H,4,6-9,12-13H2/t16-/m1/s1

InChIKey

QSWRXDIKIPSEBR-MRXNPFEDSA-N

Compound name

(5R)-3-[3-fluoro-4-[1-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-5-(1,2-oxazol-3-yloxymethyl)-1,3-oxazolidin-2-one

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]+	404.16164	192.1
[M+Na]+	426.14358	198.1
[M-H]-	402.14708	199.8
[M+NH4]+	421.18818	198.3
[M+K]+	442.11752	195.5
[M+H-H2O]+	386.15162	181.3
[M+HCOO]-	448.15256	205.4
[M+CH3COO]-	462.16821	200.5
[M+Na-2H]-	424.12903	188.3
[M]+	403.15381	192.2
[M]-	403.15491	192.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.16164

192.1

[M+Na]+

426.14358

198.1

[M-H]-

402.14708

199.8

[M+NH4]+

421.18818

198.3

[M+K]+

442.11752

195.5

[M+H-H2O]+

386.15162

181.3

[M+HCOO]-

448.15256

205.4

[M+CH3COO]-

462.16821

200.5

[M+Na-2H]-

424.12903

188.3

[M]+

403.15381

192.2

[M]-

403.15491

192.2

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

Chembl131863

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe