Metabolite sulfate of deacetyl-thymoxamine

Name

sulfate of deacetyl-thymoxamine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 319.42
Monoisotopic: 319.145344083

Chemical Formula

C₁₄H₂₅NO₅S

InChI Key

JQXNSQSDEFSJIB-UHFFFAOYSA-N

InChI

InChI=1S/C14H25NO5S/c1-10(2)12-7-6-11(3)13(20-21(16,17)18)14(12)19-9-8-15(4)5/h6-7,10,16-18H,8-9H2,1-5H3

IUPAC Name

{2-[2-(dimethylamino)ethoxy]-6-methyl-3-(propan-2-yl)phenoxy}-lambda4-sulfanetriol

SMILES

CC(C)C1=C(OCCN(C)C)C(OS(O)(O)O)=C(C)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0193000000-7d123e90a9ee7c497f7c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014j-0059000000-dc48bdfb2192d42bc293
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-4953000000-23fd143136c028b53dfc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-7492000000-267c1fed08d3e7133222
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0avi-9600000000-39cc582fea2ea63fa1d7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001j-9240000000-4a76253d36a646550286

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	175.86351	predicted	DeepCCS 1.0 (2019)
[M+H]+	178.22151	predicted	DeepCCS 1.0 (2019)
[M+Na]+	184.31467	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties