Metabolite glucuronide of deacetyl-thymoxamine

Name

glucuronide of deacetyl-thymoxamine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 385.457
Monoisotopic: 385.210052342

Chemical Formula

C₁₉H₃₁NO₇

InChI Key

LNFUHPOMPFLCIX-UHFFFAOYSA-N

InChI

InChI=1S/C19H31NO7/c1-10(2)12-9-13(11(3)8-14(12)25-7-6-20(4)5)26-19-17(23)15(21)16(22)18(24)27-19/h8-10,15-19,21-24H,6-7H2,1-5H3

IUPAC Name

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

SMILES

CC(C)C1=CC(OC2OC(O)C(O)C(O)C2O)=C(C)C=C1OCCN(C)C

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00y0-6694000000-715e52f053a7d88eb699
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0938000000-28f2361b89a711c10d81
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-9411000000-320f0e36f00c3a8f4b0d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-08na-6965000000-d0584bdcd3ae9a27967b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-9311000000-a2584be300042cc466a9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01t9-1912000000-a1db933588fe9d735d0c

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	185.78244	predicted	DeepCCS 1.0 (2019)
[M+H]+	188.14044	predicted	DeepCCS 1.0 (2019)
[M+Na]+	195.09122	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties