PubChemLite - (5s)-3-{4-[5-((1s)-1-amino-2-hydroxyethyl)(1,3,4-thiadiazol-2-yl)]-3-fluorophenyl}-5-{[(thioxoethyl)amino]methyl}-1,3-oxazolidin-2-one (C16H18FN5O3S2)

Structural Information

Molecular Formula

SMILES

CC(=S)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)C3=NN=C(S3)[C@H](CO)N)F

InChI

InChI=1S/C16H18FN5O3S2/c1-8(26)19-5-10-6-22(16(24)25-10)9-2-3-11(12(17)4-9)14-20-21-15(27-14)13(18)7-23/h2-4,10,13,23H,5-7,18H2,1H3,(H,19,26)/t10-,13-/m0/s1

InChIKey

GWSCSTHOLLOTKH-GWCFXTLKSA-N

Compound name

N-[[(5S)-3-[4-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-thiadiazol-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

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]+	412.09078	190.3
[M+Na]+	434.07272	197.9
[M-H]-	410.07622	194.8
[M+NH4]+	429.11732	198.9
[M+K]+	450.04666	192.5
[M+H-H2O]+	394.08076	182.8
[M+HCOO]-	456.08170	197.4
[M+CH3COO]-	470.09735	222.2
[M+Na-2H]-	432.05817	184.1
[M]+	411.08295	190.8
[M]-	411.08405	190.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.09078

190.3

[M+Na]+

434.07272

197.9

[M-H]-

410.07622

194.8

[M+NH4]+

429.11732

198.9

[M+K]+

450.04666

192.5

[M+H-H2O]+

394.08076

182.8

[M+HCOO]-

456.08170

197.4

[M+CH3COO]-

470.09735

222.2

[M+Na-2H]-

432.05817

184.1

[M]+

411.08295

190.8

[M]-

411.08405

190.8

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

(5s)-3-{4-[5-((1s)-1-amino-2-hydroxyethyl)(1,3,4-thiadiazol-2-yl)]-3-fluorophenyl}-5-{[(thioxoethyl)amino]methyl}-1,3-oxazolidin-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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