Metabolite glucuronide of deacetyl-demethyl-thymoxamine

Name

glucuronide of deacetyl-demethyl-thymoxamine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 371.43
Monoisotopic: 371.194402278

Chemical Formula

C₁₈H₂₉NO₇

InChI Key

NJHMKXGTXAYPQC-UHFFFAOYSA-N

InChI

InChI=1S/C18H29NO7/c1-9(2)11-6-5-10(3)15(16(11)24-8-7-19-4)25-18-14(22)12(20)13(21)17(23)26-18/h5-6,9,12-14,17-23H,7-8H2,1-4H3

IUPAC Name

6-{6-methyl-2-[2-(methylamino)ethoxy]-3-(propan-2-yl)phenoxy}oxane-2,3,4,5-tetrol

SMILES

CNCCOC1=C(C=CC(C)=C1OC1OC(O)C(O)C(O)C1O)C(C)C

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0954000000-eb552a386a8141e7676c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0219000000-5d9e4b739d5f00da4324
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fr5-0932000000-6651a226b9e0929faaf1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fdk-3978000000-55b7ad430e12716db137
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0h04-5951000000-b0762f7be982efd26501
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-02ta-0910000000-14a1ad3debe11796f4ea

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	183.94041	predicted	DeepCCS 1.0 (2019)
[M+H]+	186.35579	predicted	DeepCCS 1.0 (2019)
[M+Na]+	194.25383	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties