PubChemLite - Chembl337657 (C19H19FN4O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H19FN4O5S/c20-16-7-13(1-2-15(16)12-3-5-23(6-4-12)18(26)10-25)24-9-14(29-19(24)27)11-28-17-8-21-30-22-17/h1-3,7-8,14,25H,4-6,9-11H2/t14-/m1/s1

InChIKey

FRHCRMYSYYJODP-CQSZACIVSA-N

Compound name

(5R)-3-[3-fluoro-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]+	435.11330	197.1
[M+Na]+	457.09524	204.1
[M-H]-	433.09874	203.7
[M+NH4]+	452.13984	203.1
[M+K]+	473.06918	200.4
[M+H-H2O]+	417.10328	187.4
[M+HCOO]-	479.10422	205.7
[M+CH3COO]-	493.11987	204.9
[M+Na-2H]-	455.08069	190.5
[M]+	434.10547	198.3
[M]-	434.10657	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.11330

197.1

[M+Na]+

457.09524

204.1

[M-H]-

433.09874

203.7

[M+NH4]+

452.13984

203.1

[M+K]+

473.06918

200.4

[M+H-H2O]+

417.10328

187.4

[M+HCOO]-

479.10422

205.7

[M+CH3COO]-

493.11987

204.9

[M+Na-2H]-

455.08069

190.5

[M]+

434.10547

198.3

[M]-

434.10657

198.3

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

Chembl337657

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe