Metabolite Silodosin hydroxylated metabolite

Name

Silodosin hydroxylated metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 511.542
Monoisotopic: 511.229405631

Chemical Formula

C₂₅H₃₂F₃N₃O₅

InChI Key

XPTTVQMOLOTKSM-ADRQNKRLSA-N

InChI

InChI=1S/C25H32F3N3O5/c1-16(30-8-12-35-20-5-2-3-6-21(20)36-15-25(26,27)28)23(33)18-13-17-7-10-31(9-4-11-32)22(17)19(14-18)24(29)34/h2-3,5-6,13-14,16,23,30,32-33H,4,7-12,15H2,1H3,(H2,29,34)/t16-,23?/m1/s1

IUPAC Name

5-[(2R)-1-hydroxy-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-1-(3-hydroxypropyl)-2,3-dihydro-1H-indole-7-carboxamide

SMILES

C[C@@H](NCCOC1=CC=CC=C1OCC(F)(F)F)C(O)C1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O

Reactions

Silodosin

Silodosin hydroxylated metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0019500000-6518cb536385870d14bb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0021970000-931a4069647309899d70
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fi0-0049800000-e3d85cfb5302c905cee9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-02ml-2675930000-cbd98d572abc9a848638
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-1249200000-1ef35c2943bc1c63410d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0693210000-2279469f2351ac43bf36

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	206.18758	predicted	DeepCCS 1.0 (2019)
[M+H]+	208.58313	predicted	DeepCCS 1.0 (2019)
[M+Na]+	214.49565	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
logP	2.13	Chemaxon
pKa (Strongest Acidic)	13.82	Chemaxon
pKa (Strongest Basic)	9.03	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	117.28 Å²	Chemaxon
Rotatable Bond Count	14	Chemaxon
Refractivity	130.13 m³·mol^-1	Chemaxon
Polarizability	50.82 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Silodosin hydroxylated metabolite

Structure for Silodosin hydroxylated metabolite

Collision Cross Sections (CCS)