Metabolite PRT063069

Name

PRT063069

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

T66FMU6F9U

CAS number

Not Available

Weight

Average: 375.78
Monoisotopic: 375.0291841

Chemical Formula

C₁₃H₁₄ClN₃O₆S

InChI Key

BZLJLFARWOTBHU-UHFFFAOYSA-N

InChI

InChI=1S/C13H14ClN3O6S/c1-22-8-4-9(12(15)10(5-8)23-24(19,20)21)13(18)17-11-3-2-7(14)6-16-11/h2-6,19-21H,15H2,1H3,(H,16,17,18)

IUPAC Name

2-amino-N-(5-chloropyridin-2-yl)-5-methoxy-3-[(trihydroxy-lambda4-sulfanyl)oxy]benzamide

SMILES

COC1=CC(OS(O)(O)O)=C(N)C(=C1)C(=O)NC1=CC=C(Cl)C=N1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002b-0395000000-feb6d0f63665424fd627
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fk9-0709000000-1f955320651bcbe19935
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0193000000-72c263d097884158ba2a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-008a-9126000000-3603b55c96b190229e18
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dr-0910000000-683dd218a9fc5621209d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f89-9331000000-277ee4a8ffa6db90afa5

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	181.02835	predicted	DeepCCS 1.0 (2019)
[M+H]+	183.38637	predicted	DeepCCS 1.0 (2019)
[M+Na]+	190.25206	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties