Metabolite Mirabegron M12 metabolite

Name

Mirabegron M12 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

9B7762GTP4

CAS number

Not Available

Weight

Average: 614.63
Monoisotopic: 614.168264356

Chemical Formula

C₂₈H₃₀N₄O₁₀S

InChI Key

KGQGNAYBJXXZGU-AMWBNRJOSA-N

InChI

InChI=1S/C28H30N4O10S/c29-27-31-18(14-43-27)12-20(34)30-17-8-6-15(7-9-17)10-11-32(13-19(33)16-4-2-1-3-5-16)28(40)42-26-23(37)21(35)22(36)24(41-26)25(38)39/h1-9,14,21-24,26,35-37H,10-13H2,(H2,29,31)(H,30,34)(H,38,39)/t21-,22-,23+,24-,26-/m0/s1

IUPAC Name

(2S,3S,4S,5R,6S)-6-{[(2-{4-[2-(2-amino-1,3-thiazol-4-yl)acetamido]phenyl}ethyl)(2-oxo-2-phenylethyl)carbamoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

NC1=NC(CC(=O)NC2=CC=C(CCN(CC(=O)C3=CC=CC=C3)C(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)=CS1

Reactions

Mirabegron

Mirabegron M12 metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-059i-0934812000-e25254a74194bc1c6962
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004l-0923301000-81d133c6ae0eeb9ea908
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01b9-0907510000-29016615e553c6040bc9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01ta-0722791000-78cf98242fe6298ec4fc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-1903241000-b4e1905719a3df112dac
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0170-2529230000-61d0c56a02a052091cf3

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	226.25795	predicted	DeepCCS 1.0 (2019)
[M+H]+	228.08284	predicted	DeepCCS 1.0 (2019)
[M+Na]+	233.70126	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 52084103
ChEMBL: CHEMBL3542358
ZINC: ZINC000299853417

Predicted Properties

Property	Value	Source
Water Solubility	0.0215 mg/mL	ALOGPS
logP	1.53	ALOGPS
logP	-0.16	Chemaxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.2	Chemaxon
pKa (Strongest Basic)	4.54	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	221.84 Å²	Chemaxon
Rotatable Bond Count	12	Chemaxon
Refractivity	151.28 m³·mol^-1	Chemaxon
Polarizability	59.02 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Mirabegron M12 metabolite

Structure for Mirabegron M12 metabolite

Collision Cross Sections (CCS)