Metabolite Oxymetazoline O-glucuronide

Name

Oxymetazoline O-glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 436.505
Monoisotopic: 436.220951378

Chemical Formula

C₂₂H₃₂N₂O₇

InChI Key

OLVDNEHJIDAZGZ-SNCRXVCESA-N

InChI

InChI=1S/C22H32N2O7/c1-10-8-13(22(3,4)5)18(11(2)12(10)9-14-23-6-7-24-14)30-21(29)19-16(26)15(25)17(27)20(28)31-19/h8,15-17,19-20,25-28H,6-7,9H2,1-5H3,(H,23,24)/t15-,16-,17+,19?,20?/m0/s1

IUPAC Name

6-tert-butyl-3-[(4,5-dihydro-1H-imidazol-2-yl)methyl]-2,4-dimethylphenyl (3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

SMILES

CC1=CC(=C(OC(=O)C2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)C(C)=C1CC1=NCCN1)C(C)(C)C

Reactions

Oxymetazoline

Oxymetazoline O-glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002r-0613900000-8f1363b41a621ba17be5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0900000000-dd995e114b79385c40ed
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0v4i-0498200000-949e800bd70b7e5641b0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0570-2729300000-497c6f40567fe04a717f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uds-0419100000-a7d9824efa8ceb96293e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00n0-5469200000-ffa127bc749b62f789c5

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	196.90477	predicted	DeepCCS 1.0 (2019)
[M+H]+	199.30035	predicted	DeepCCS 1.0 (2019)
[M+Na]+	205.21288	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
logP	0.74	Chemaxon
pKa (Strongest Acidic)	11.32	Chemaxon
pKa (Strongest Basic)	10.22	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	140.84 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	112.1 m³·mol^-1	Chemaxon
Polarizability	45.29 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Oxymetazoline O-glucuronide

Structure for Oxymetazoline O-glucuronide

Collision Cross Sections (CCS)