PubChemLite - Schembl8122261 (C17H18FN5O4S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H18FN5O4S2/c1-9(28)19-5-11-7-23(17(26)27-11)10-2-3-12(13(18)4-10)16-22-21-15(29-16)6-20-14(25)8-24/h2-4,11,24H,5-8H2,1H3,(H,19,28)(H,20,25)/t11-/m0/s1

InChIKey

WZVPNTBAEVPMRO-NSHDSACASA-N

Compound name

N-[[5-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,3,4-thiadiazol-2-yl]methyl]-2-hydroxyacetamide

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]+	440.08571	197.2
[M+Na]+	462.06765	204.2
[M-H]-	438.07115	202.0
[M+NH4]+	457.11225	204.8
[M+K]+	478.04159	199.0
[M+H-H2O]+	422.07569	189.5
[M+HCOO]-	484.07663	205.0
[M+CH3COO]-	498.09228	226.4
[M+Na-2H]-	460.05310	191.9
[M]+	439.07788	199.5
[M]-	439.07898	199.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.08571

197.2

[M+Na]+

462.06765

204.2

[M-H]-

438.07115

202.0

[M+NH4]+

457.11225

204.8

[M+K]+

478.04159

199.0

[M+H-H2O]+

422.07569

189.5

[M+HCOO]-

484.07663

205.0

[M+CH3COO]-

498.09228

226.4

[M+Na-2H]-

460.05310

191.9

[M]+

439.07788

199.5

[M]-

439.07898

199.5

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

Schembl8122261

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe