Metabolite Mirabegron M16 metabolite

Name

Mirabegron M16 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 256.349
Monoisotopic: 256.157563272

Chemical Formula

C₁₆H₂₀N₂O

InChI Key

TUAHDMSPHZSMQN-INIZCTEOSA-N

InChI

InChI=1S/C16H20N2O/c17-15-8-6-13(7-9-15)10-11-18-12-16(19)14-4-2-1-3-5-14/h1-9,16,18-19H,10-12,17H2/t16-/m0/s1

IUPAC Name

(1R)-2-{[2-(4-aminophenyl)ethyl]amino}-1-phenylethan-1-ol

SMILES

NC1=CC=C(CCNC[C@H](O)C2=CC=CC=C2)C=C1

Reactions

Mirabegron

Mirabegron M16 metabolite
- Mirabegron M16 metabolite
  
  Mirabegron M5 metabolite
- Mirabegron M16 metabolite
  
  Mirabegron M17 metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4r-0190000000-ced6f56ca9994ef96082
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-839c4c7f17a4d25aea12
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0930000000-905230259e8679a662c4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dr-0950000000-ebcae43a38a9fbb0d66e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014l-4900000000-7047b2edf16eafd96866
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0600-1910000000-68a67e88cf69b00fcefc

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	161.87755	predicted	DeepCCS 1.0 (2019)
[M-H]-	161.87755	predicted	DeepCCS 1.0 (2019)
[M-H]-	161.87755	predicted	DeepCCS 1.0 (2019)
[M-H]-	161.87755	predicted	DeepCCS 1.0 (2019)
[M-H]-	161.87755	predicted	DeepCCS 1.0 (2019)
[M-H]-	161.87755	predicted	DeepCCS 1.0 (2019)
[M-H]-	161.87755	predicted	DeepCCS 1.0 (2019)
[M-H]-	161.87755	predicted	DeepCCS 1.0 (2019)
[M-H]-	161.87755	predicted	DeepCCS 1.0 (2019)
[M-H]-	161.87755	predicted	DeepCCS 1.0 (2019)
[M-H]-	161.87755	predicted	DeepCCS 1.0 (2019)
[M-H]-	161.87755	predicted	DeepCCS 1.0 (2019)
[M-H]-	161.87755	predicted	DeepCCS 1.0 (2019)
[M-H]-	161.87755	predicted	DeepCCS 1.0 (2019)
[M-H]-	161.87755	predicted	DeepCCS 1.0 (2019)
[M-H]-	161.87755	predicted	DeepCCS 1.0 (2019)
[M-H]-	161.87755	predicted	DeepCCS 1.0 (2019)
[M-H]-	161.87755	predicted	DeepCCS 1.0 (2019)
[M-H]-	161.87755	predicted	DeepCCS 1.0 (2019)
[M-H]-	161.87755	predicted	DeepCCS 1.0 (2019)
[M-H]-	161.87755	predicted	DeepCCS 1.0 (2019)
[M-H]-	161.87755	predicted	DeepCCS 1.0 (2019)
[M-H]-	161.87755	predicted	DeepCCS 1.0 (2019)
[M-H]-	161.87755	predicted	DeepCCS 1.0 (2019)
[M-H]-	161.87755	predicted	DeepCCS 1.0 (2019)
[M-H]-	161.87755	predicted	DeepCCS 1.0 (2019)
[M-H]-	161.87755	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.23555	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.23555	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.23555	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.23555	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.23555	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.23555	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.23555	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.23555	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.23555	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.23555	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.23555	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.23555	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.23555	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.23555	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.23555	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.23555	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.23555	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.23555	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.23555	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.23555	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.23555	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.23555	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.23555	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.23555	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.23555	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.23555	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.23555	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.32869	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.32869	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.32869	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.32869	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.32869	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.32869	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.32869	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.32869	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.32869	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.32869	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.32869	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.32869	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.32869	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.32869	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.32869	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.32869	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.32869	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.32869	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.32869	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.32869	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.32869	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.32869	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.32869	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.32869	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.32869	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.32869	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.32869	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 32055470
ChEMBL: CHEMBL3550279
ZINC: ZINC000098181740

Predicted Properties

Property	Value	Source
Water Solubility	0.0476 mg/mL	ALOGPS
logP	1.93	ALOGPS
logP	2.09	Chemaxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	14.12	Chemaxon
pKa (Strongest Basic)	9.71	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	58.28 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	79.34 m³·mol^-1	Chemaxon
Polarizability	29.61 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Mirabegron M16 metabolite

Structure for Mirabegron M16 metabolite

Collision Cross Sections (CCS)