Metabolite GS-829845

Name

GS-829845

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

XHF94L8HXD

CAS number

Not Available

Weight

Average: 357.43
Monoisotopic: 357.125946046

Chemical Formula

C₁₇H₁₉N₅O₂S

InChI Key

BYWJAVQGRJEEHH-UHFFFAOYSA-N

InChI

InChI=1S/C17H19N5O2S/c18-17-19-16-3-1-2-15(22(16)20-17)14-6-4-13(5-7-14)12-21-8-10-25(23,24)11-9-21/h1-7H,8-12H2,(H2,18,20)

IUPAC Name

4-[(4-{2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl}phenyl)methyl]-1lambda6-thiomorpholine-1,1-dione

SMILES

NC1=NN2C(C=CC=C2C2=CC=C(CN3CCS(=O)(=O)CC3)C=C2)=N1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0019000000-1d3fc13dce1ae1bfd470
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0009000000-c9f7fededd1d00af23dd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pb9-0097000000-caa34ff9afed98e9060d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0btc-1119000000-2e66958453aaf2ecc953
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-1942000000-b107ac482e47f47dd1cb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03dl-6349000000-844dcb7c9890e1f9ba17

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	177.86638	predicted	DeepCCS 1.0 (2019)
[M+H]+	180.22435	predicted	DeepCCS 1.0 (2019)
[M+Na]+	187.40015	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties