PubChemLite - Tas1553 (C20H20ClFN4O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C=C1)F)[C@@H](C)[C@@H](C2=NNC(=O)O2)NS(=O)(=O)C3=C(C=C(C=C3)Cl)C(=O)N)C

InChI

InChI=1S/C20H20ClFN4O5S/c1-9-4-6-14(22)16(10(9)2)11(3)17(19-24-25-20(28)31-19)26-32(29,30)15-7-5-12(21)8-13(15)18(23)27/h4-8,11,17,26H,1-3H3,(H2,23,27)(H,25,28)/t11-,17+/m1/s1

InChIKey

DUYRWEBTZNUILI-DIFFPNOSSA-N

Compound name

5-chloro-2-[[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzamide

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]+	483.08998	209.2
[M+Na]+	505.07192	217.4
[M-H]-	481.07542	215.7
[M+NH4]+	500.11652	214.5
[M+K]+	521.04586	212.2
[M+H-H2O]+	465.07996	200.7
[M+HCOO]-	527.08090	216.6
[M+CH3COO]-	541.09655	237.0
[M+Na-2H]-	503.05737	205.8
[M]+	482.08215	214.0
[M]-	482.08325	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.08998

209.2

[M+Na]+

505.07192

217.4

[M-H]-

481.07542

215.7

[M+NH4]+

500.11652

214.5

[M+K]+

521.04586

212.2

[M+H-H2O]+

465.07996

200.7

[M+HCOO]-

527.08090

216.6

[M+CH3COO]-

541.09655

237.0

[M+Na-2H]-

503.05737

205.8

[M]+

482.08215

214.0

[M]-

482.08325

214.0

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

Tas1553

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe