PubChemLite - Chembl445855 (C19H18F2N4O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H18F2N4O5S/c20-14-5-12(25-8-13(30-19(25)28)10-29-16-7-22-31-23-16)6-15(21)18(14)11-1-3-24(4-2-11)17(27)9-26/h1,5-7,13,26H,2-4,8-10H2/t13-/m1/s1

InChIKey

WCDSASCMFOHAKV-CYBMUJFWSA-N

Compound name

(5R)-3-[3,5-difluoro-4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-5-(1,2,5-thiadiazol-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]+	453.10388	200.2
[M+Na]+	475.08582	208.0
[M-H]-	451.08932	205.8
[M+NH4]+	470.13042	205.6
[M+K]+	491.05976	203.7
[M+H-H2O]+	435.09386	189.8
[M+HCOO]-	497.09480	207.7
[M+CH3COO]-	511.11045	207.7
[M+Na-2H]-	473.07127	192.4
[M]+	452.09605	200.9
[M]-	452.09715	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.10388

200.2

[M+Na]+

475.08582

208.0

[M-H]-

451.08932

205.8

[M+NH4]+

470.13042

205.6

[M+K]+

491.05976

203.7

[M+H-H2O]+

435.09386

189.8

[M+HCOO]-

497.09480

207.7

[M+CH3COO]-

511.11045

207.7

[M+Na-2H]-

473.07127

192.4

[M]+

452.09605

200.9

[M]-

452.09715

200.9

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

Chembl445855

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe