PubChemLite - Schembl7081336 (C18H21FN4O6S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)N1CCN(CC1)C2=C(C=C(C=C2)N3C[C@@H](OC3=O)COC4=NOC=C4)F

InChI

InChI=1S/C18H21FN4O6S/c1-30(25,26)22-7-5-21(6-8-22)16-3-2-13(10-15(16)19)23-11-14(29-18(23)24)12-27-17-4-9-28-20-17/h2-4,9-10,14H,5-8,11-12H2,1H3/t14-/m1/s1

InChIKey

WOGGZAGICOLRRS-CQSZACIVSA-N

Compound name

(5R)-3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-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]+	441.12386	198.5
[M+Na]+	463.10580	206.1
[M-H]-	439.10930	206.9
[M+NH4]+	458.15040	203.5
[M+K]+	479.07974	204.5
[M+H-H2O]+	423.11384	189.7
[M+HCOO]-	485.11478	206.4
[M+CH3COO]-	499.13043	222.5
[M+Na-2H]-	461.09125	194.3
[M]+	440.11603	200.9
[M]-	440.11713	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.12386

198.5

[M+Na]+

463.10580

206.1

[M-H]-

439.10930

206.9

[M+NH4]+

458.15040

203.5

[M+K]+

479.07974

204.5

[M+H-H2O]+

423.11384

189.7

[M+HCOO]-

485.11478

206.4

[M+CH3COO]-

499.13043

222.5

[M+Na-2H]-

461.09125

194.3

[M]+

440.11603

200.9

[M]-

440.11713

200.9

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

Schembl7081336

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe