PubChemLite - Chembl133501 (C19H17F2N3O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H17F2N3O5/c20-15-7-13(8-16(21)18(15)12-1-4-23(11-25)5-2-12)24-9-14(29-19(24)26)10-27-17-3-6-28-22-17/h1,3,6-8,11,14H,2,4-5,9-10H2/t14-/m1/s1

InChIKey

PAKMUOFMBAPGIG-CQSZACIVSA-N

Compound name

4-[2,6-difluoro-4-[(5R)-5-(1,2-oxazol-3-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde

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]+	406.12090	190.8
[M+Na]+	428.10284	199.0
[M-H]-	404.10634	199.0
[M+NH4]+	423.14744	197.8
[M+K]+	444.07678	196.3
[M+H-H2O]+	388.11088	179.4
[M+HCOO]-	450.11182	205.1
[M+CH3COO]-	464.12747	200.1
[M+Na-2H]-	426.08829	186.5
[M]+	405.11307	191.1
[M]-	405.11417	191.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.12090

190.8

[M+Na]+

428.10284

199.0

[M-H]-

404.10634

199.0

[M+NH4]+

423.14744

197.8

[M+K]+

444.07678

196.3

[M+H-H2O]+

388.11088

179.4

[M+HCOO]-

450.11182

205.1

[M+CH3COO]-

464.12747

200.1

[M+Na-2H]-

426.08829

186.5

[M]+

405.11307

191.1

[M]-

405.11417

191.1

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

Chembl133501

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe