PubChemLite - Chembl134032 (C21H18FN3O4)

Structural Information

Molecular Formula

SMILES

C1COCC=C1C2=C(C=C(C=C2)N3C[C@@H](OC3=O)COC4=NC=C(C=C4)C#N)F

InChI

InChI=1S/C21H18FN3O4/c22-19-9-16(2-3-18(19)15-5-7-27-8-6-15)25-12-17(29-21(25)26)13-28-20-4-1-14(10-23)11-24-20/h1-5,9,11,17H,6-8,12-13H2/t17-/m1/s1

InChIKey

ODZHTTRURFIITK-QGZVFWFLSA-N

Compound name

6-[[(5R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]pyridine-3-carbonitrile

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]+	396.13542	187.1
[M+Na]+	418.11736	196.2
[M-H]-	394.12086	193.3
[M+NH4]+	413.16196	192.5
[M+K]+	434.09130	190.3
[M+H-H2O]+	378.12540	168.5
[M+HCOO]-	440.12634	198.6
[M+CH3COO]-	454.14199	194.5
[M+Na-2H]-	416.10281	186.0
[M]+	395.12759	180.8
[M]-	395.12869	180.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.13542

187.1

[M+Na]+

418.11736

196.2

[M-H]-

394.12086

193.3

[M+NH4]+

413.16196

192.5

[M+K]+

434.09130

190.3

[M+H-H2O]+

378.12540

168.5

[M+HCOO]-

440.12634

198.6

[M+CH3COO]-

454.14199

194.5

[M+Na-2H]-

416.10281

186.0

[M]+

395.12759

180.8

[M]-

395.12869

180.8

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

Chembl134032

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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