Metabolite Atenolol-glucuronide conjugate

Name

Atenolol-glucuronide conjugate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 442.465
Monoisotopic: 442.195130554

Chemical Formula

C₂₀H₃₀N₂O₉

InChI Key

TUFRIQODZMVHRP-DMKIKOSKSA-N

InChI

InChI=1S/C20H30N2O9/c1-10(2)22-8-13(9-29-12-5-3-11(4-6-12)7-14(21)23)30-20-17(26)15(24)16(25)18(31-20)19(27)28/h3-6,10,13,15-18,20,22,24-26H,7-9H2,1-2H3,(H2,21,23)(H,27,28)/t13?,15-,16-,17+,18-,20?/m0/s1

IUPAC Name

(2S,3S,4S,5R)-6-({1-[4-(carbamoylmethyl)phenoxy]-3-[(propan-2-yl)amino]propan-2-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CC(C)NCC(COC1=CC=C(CC(N)=O)C=C1)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

Reactions

Atenolol

Atenolol-glucuronide conjugate

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014m-1190200000-1e1a8c0a591d645d792b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0096-2691500000-72818c998139555e8122
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0kcs-4590200000-354caeb1e47767084016
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-7941100000-dd111e9b4605cd80d897
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052f-1901000000-6f88f3ba4865042376a8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9730000000-5eba3b72275e56756626

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	193.24846	predicted	DeepCCS 1.0 (2019)
[M+H]+	195.64403	predicted	DeepCCS 1.0 (2019)
[M+Na]+	202.33676	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	5.1 mg/mL	ALOGPS
logP	-0.64	ALOGPS
logP	-3.5	Chemaxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	2.93	Chemaxon
pKa (Strongest Basic)	9.58	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	180.8 Å²	Chemaxon
Rotatable Bond Count	11	Chemaxon
Refractivity	105.79 m³·mol^-1	Chemaxon
Polarizability	44.69 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Atenolol-glucuronide conjugate

Structure for Atenolol-glucuronide conjugate

Collision Cross Sections (CCS)