PubChemLite - Schembl7084805 (C20H19F2N3O6)

Structural Information

Molecular Formula

SMILES

C1CN(CC=C1C2=C(C=C(C=C2F)N3C[C@@H](OC3=O)COC4=NOC=C4)F)C(=O)CO

InChI

InChI=1S/C20H19F2N3O6/c21-15-7-13(25-9-14(31-20(25)28)11-29-17-3-6-30-23-17)8-16(22)19(15)12-1-4-24(5-2-12)18(27)10-26/h1,3,6-8,14,26H,2,4-5,9-11H2/t14-/m1/s1

InChIKey

KJIGLCVENUVVOB-CQSZACIVSA-N

Compound name

(5R)-3-[3,5-difluoro-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]+	436.13148	197.4
[M+Na]+	458.11342	204.1
[M-H]-	434.11692	204.5
[M+NH4]+	453.15802	202.4
[M+K]+	474.08736	201.8
[M+H-H2O]+	418.12146	186.3
[M+HCOO]-	480.12240	209.1
[M+CH3COO]-	494.13805	223.7
[M+Na-2H]-	456.09887	191.6
[M]+	435.12365	197.1
[M]-	435.12475	197.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.13148

197.4

[M+Na]+

458.11342

204.1

[M-H]-

434.11692

204.5

[M+NH4]+

453.15802

202.4

[M+K]+

474.08736

201.8

[M+H-H2O]+

418.12146

186.3

[M+HCOO]-

480.12240

209.1

[M+CH3COO]-

494.13805

223.7

[M+Na-2H]-

456.09887

191.6

[M]+

435.12365

197.1

[M]-

435.12475

197.1

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

Schembl7084805

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe