PubChemLite - Vrc3398 (C20H17FN4O4S)

Structural Information

Molecular Formula

SMILES

CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)C(=O)NC3=NC4=CC=CC=C4S3)F

InChI

InChI=1S/C20H17FN4O4S/c1-11(26)22-9-13-10-25(20(28)29-13)12-6-7-14(15(21)8-12)18(27)24-19-23-16-4-2-3-5-17(16)30-19/h2-8,13H,9-10H2,1H3,(H,22,26)(H,23,24,27)/t13-/m0/s1

InChIKey

PWYJUPNBGURHFF-ZDUSSCGKSA-N

Compound name

4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-(1,3-benzothiazol-2-yl)-2-fluorobenzamide

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]+	429.10274	197.7
[M+Na]+	451.08468	206.0
[M-H]-	427.08818	206.7
[M+NH4]+	446.12928	208.1
[M+K]+	467.05862	202.0
[M+H-H2O]+	411.09272	189.2
[M+HCOO]-	473.09366	213.4
[M+CH3COO]-	487.10931	207.2
[M+Na-2H]-	449.07013	195.7
[M]+	428.09491	201.7
[M]-	428.09601	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.10274

197.7

[M+Na]+

451.08468

206.0

[M-H]-

427.08818

206.7

[M+NH4]+

446.12928

208.1

[M+K]+

467.05862

202.0

[M+H-H2O]+

411.09272

189.2

[M+HCOO]-

473.09366

213.4

[M+CH3COO]-

487.10931

207.2

[M+Na-2H]-

449.07013

195.7

[M]+

428.09491

201.7

[M]-

428.09601

201.7

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

Vrc3398

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe