Metabolite Silodosin glucuronide

Name

Silodosin glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

KMD-3213G

UNII

61Q978167Z

CAS number

Not Available

Weight

Average: 671.667
Monoisotopic: 671.266578989

Chemical Formula

C₃₁H₄₀F₃N₃O₁₀

InChI Key

ZSZSAUNNNUTBDH-UPUDQGLBSA-N

InChI

InChI=1S/C31H40F3N3O10/c1-17(36-8-12-44-21-5-2-3-6-22(21)46-16-31(32,33)34)13-18-14-19-7-10-37(23(19)20(15-18)28(35)41)9-4-11-45-30-26(40)24(38)25(39)27(47-30)29(42)43/h2-3,5-6,14-15,17,24-27,30,36,38-40H,4,7-13,16H2,1H3,(H2,35,41)(H,42,43)/t17-,24+,25+,26-,27+,30-/m1/s1

IUPAC Name

(2S,3S,4S,5R,6R)-6-(3-{7-carbamoyl-5-[(2R)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-2,3-dihydro-1H-indol-1-yl}propoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

C[C@H](CC1=CC2=C(N(CCCO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F

Reactions

Silodosin

Silodosin glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05gi-0033905000-3eea50b15f41163afe08
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0080-0150906000-d2616c0aa53b6bd7c237
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-056r-0000915000-157889c23dcca1a786cd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0zor-6700697000-5b0e8692f4eec7f9cfc7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03dr-0192351000-cb06e9be372b3943bd11
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a59-2920823000-394cb477bc3f0dd39c90

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	237.14986	predicted	DeepCCS 1.0 (2019)
[M+H]+	238.97476	predicted	DeepCCS 1.0 (2019)
[M+Na]+	244.63115	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 9709691
ZINC: ZINC000068056619

Predicted Properties

Property	Value	Source
logP	-0.88	Chemaxon
pKa (Strongest Acidic)	2.69	Chemaxon
pKa (Strongest Basic)	9.66	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	12	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	193.27 Å²	Chemaxon
Rotatable Bond Count	17	Chemaxon
Refractivity	161.2 m³·mol^-1	Chemaxon
Polarizability	67.13 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 glucuronide

Structure for Silodosin glucuronide

Collision Cross Sections (CCS)