PubChemLite - Chembl133835 (C20H20FN3O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H20FN3O6/c21-17-9-14(1-2-16(17)13-3-6-23(7-4-13)19(26)11-25)24-10-15(30-20(24)27)12-28-18-5-8-29-22-18/h1-3,5,8-9,15,25H,4,6-7,10-12H2/t15-/m1/s1

InChIKey

ANRAWEIDGPGAHN-OAHLLOKOSA-N

Compound name

(5R)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)-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]+	418.14088	193.7
[M+Na]+	440.12282	199.5
[M-H]-	416.12632	201.7
[M+NH4]+	435.16742	199.2
[M+K]+	456.09676	197.7
[M+H-H2O]+	400.13086	183.3
[M+HCOO]-	462.13180	206.5
[M+CH3COO]-	476.14745	219.7
[M+Na-2H]-	438.10827	189.2
[M]+	417.13305	194.0
[M]-	417.13415	194.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.14088

193.7

[M+Na]+

440.12282

199.5

[M-H]-

416.12632

201.7

[M+NH4]+

435.16742

199.2

[M+K]+

456.09676

197.7

[M+H-H2O]+

400.13086

183.3

[M+HCOO]-

462.13180

206.5

[M+CH3COO]-

476.14745

219.7

[M+Na-2H]-

438.10827

189.2

[M]+

417.13305

194.0

[M]-

417.13415

194.0

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

Chembl133835

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe