Metabolite sulfate of deacetyl-demethyl-thymoxamine

Name

sulfate of deacetyl-demethyl-thymoxamine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 305.39
Monoisotopic: 305.129694019

Chemical Formula

C₁₃H₂₃NO₅S

InChI Key

RPDHOOHMGTWHHU-UHFFFAOYSA-N

InChI

InChI=1S/C13H23NO5S/c1-9(2)11-6-5-10(3)12(19-20(15,16)17)13(11)18-8-7-14-4/h5-6,9,14-17H,7-8H2,1-4H3

IUPAC Name

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

SMILES

CNCCOC1=C(C=CC(C)=C1OS(O)(O)O)C(C)C

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4j-0159000000-b08b0752825d089057e3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0009000000-59efe03f08b4bb33ede5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6t-6295000000-6635bd2b14f4f44d2d2d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004m-1980000000-5bea271ee516b9bf9e0a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-053s-9640000000-606f7e8bfcde3416f426
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006y-6920000000-167b383689c903abf38d

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	167.37119	predicted	DeepCCS 1.0 (2019)
[M+H]+	169.72917	predicted	DeepCCS 1.0 (2019)
[M+Na]+	175.82233	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties