PubChemLite - Chembl228660 (C20H22FN5O5S)

Structural Information

Molecular Formula

SMILES

CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCN(CC3)C4=CC=C(S4)[N+](=O)[O-])F

InChI

InChI=1S/C20H22FN5O5S/c1-13(27)22-11-15-12-25(20(28)31-15)14-2-3-17(16(21)10-14)23-6-8-24(9-7-23)18-4-5-19(32-18)26(29)30/h2-5,10,15H,6-9,11-12H2,1H3,(H,22,27)/t15-/m0/s1

InChIKey

NXFHHHLDWRQIEH-HNNXBMFYSA-N

Compound name

N-[[(5S)-3-[3-fluoro-4-[4-(5-nitrothiophen-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

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]+	464.13985	205.4
[M+Na]+	486.12179	208.4
[M-H]-	462.12529	214.0
[M+NH4]+	481.16639	210.5
[M+K]+	502.09573	200.6
[M+H-H2O]+	446.12983	199.7
[M+HCOO]-	508.13077	216.0
[M+CH3COO]-	522.14642	226.4
[M+Na-2H]-	484.10724	201.9
[M]+	463.13202	201.3
[M]-	463.13312	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.13985

205.4

[M+Na]+

486.12179

208.4

[M-H]-

462.12529

214.0

[M+NH4]+

481.16639

210.5

[M+K]+

502.09573

200.6

[M+H-H2O]+

446.12983

199.7

[M+HCOO]-

508.13077

216.0

[M+CH3COO]-

522.14642

226.4

[M+Na-2H]-

484.10724

201.9

[M]+

463.13202

201.3

[M]-

463.13312

201.3

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

Chembl228660

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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