Metabolite Silodosin gluosylated metabolite

Name

Silodosin gluosylated metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 657.684
Monoisotopic: 657.287314433

Chemical Formula

C₃₁H₄₂F₃N₃O₉

InChI Key

JULGYNXJJCPHTO-FVUKFFRVSA-N

InChI

InChI=1S/C31H42F3N3O9/c1-18(36-8-12-43-22-5-2-3-6-23(22)45-17-31(32,33)34)13-19-14-20-7-10-37(25(20)21(15-19)29(35)42)9-4-11-44-30-28(41)27(40)26(39)24(16-38)46-30/h2-3,5-6,14-15,18,24,26-28,30,36,38-41H,4,7-13,16-17H2,1H3,(H2,35,42)/t18-,24?,26?,27?,28?,30?/m1/s1

IUPAC Name

5-[(2R)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-1-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)-2,3-dihydro-1H-indole-7-carboxamide

SMILES

C[C@H](CC1=CC2=C(N(CCCOC3OC(CO)C(O)C(O)C3O)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F

Reactions

Silodosin

Silodosin gluosylated metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-066v-0012904000-9fb7a1ffda417c1d4b32
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052u-0892736000-fe26a250625196600f81
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fc3-0000965000-06e9f32571c6d37147f2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ab9-4400594000-9ae0048584aeba180d9e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0020390000-9790403d18648af04770
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0kmi-2810942000-b8919e256c24ee69b747

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	240.52982	predicted	DeepCCS 1.0 (2019)
[M+H]+	242.9254	predicted	DeepCCS 1.0 (2019)
[M+Na]+	249.04626	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
logP	1.28	Chemaxon
pKa (Strongest Acidic)	12.21	Chemaxon
pKa (Strongest Basic)	9.66	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	176.2 Å²	Chemaxon
Rotatable Bond Count	17	Chemaxon
Refractivity	161.33 m³·mol^-1	Chemaxon
Polarizability	65.49 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 Silodosin gluosylated metabolite

Structure for Silodosin gluosylated metabolite

Collision Cross Sections (CCS)