PubChemLite - Schembl3525410 (C22H24FN3O4S)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)C2=C(C=C(C=C2)N3C[C@@H](OC3=O)CNC(=O)CCC(=O)C4=CC=CS4)F

InChI

InChI=1S/C22H24FN3O4S/c23-17-12-15(5-6-18(17)25-9-1-2-10-25)26-14-16(30-22(26)29)13-24-21(28)8-7-19(27)20-4-3-11-31-20/h3-6,11-12,16H,1-2,7-10,13-14H2,(H,24,28)/t16-/m0/s1

InChIKey

UQRMZRZUOGFHHB-INIZCTEOSA-N

Compound name

N-[[(5S)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-oxo-4-thiophen-2-ylbutanamide

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]+	446.15444	204.6
[M+Na]+	468.13638	209.0
[M-H]-	444.13988	214.8
[M+NH4]+	463.18098	214.9
[M+K]+	484.11032	206.1
[M+H-H2O]+	428.14442	196.7
[M+HCOO]-	490.14536	217.2
[M+CH3COO]-	504.16101	227.4
[M+Na-2H]-	466.12183	195.4
[M]+	445.14661	205.2
[M]-	445.14771	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.15444

204.6

[M+Na]+

468.13638

209.0

[M-H]-

444.13988

214.8

[M+NH4]+

463.18098

214.9

[M+K]+

484.11032

206.1

[M+H-H2O]+

428.14442

196.7

[M+HCOO]-

490.14536

217.2

[M+CH3COO]-

504.16101

227.4

[M+Na-2H]-

466.12183

195.4

[M]+

445.14661

205.2

[M]-

445.14771

205.2

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

Schembl3525410

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe