Metabolite KMD-3241 glucuronide

Name

KMD-3241 glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

KMD-3241G

UNII

0JY2OEQ57N

CAS number

Not Available

Weight

Average: 669.651
Monoisotopic: 669.250928925

Chemical Formula

C₃₁H₃₈F₃N₃O₁₀

InChI Key

WNMMLRJIPDOZPL-UPUDQGLBSA-N

InChI

InChI=1S/C31H38F3N3O10/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/h2-3,5-7,10,14-15,17,24-27,30,36,38-40H,4,8-9,11-13,16H2,1H3,(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]-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)C=C2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F

Reactions

Silodosin

KMD-3241
- KMD-3241
  
  KMD-3241 glucuronide
- KMD-3241
  
  KMD-3295

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0umi-0015904000-30cc568d0c521e8b327d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fvl-1810906000-3e931621ccab8874f1b6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0kdi-0001913000-3c72f1eb5ec6cf886aa3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fsm-6500988000-490c758dddbf7c60b5ad
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-1010-0169873000-8285468dc804bcb20038
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0kvo-4411922000-8d00e96bd2604fa91398

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	235.89568	predicted	DeepCCS 1.0 (2019)
[M+H]+	237.72055	predicted	DeepCCS 1.0 (2019)
[M+Na]+	243.4474	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 52083672

Predicted Properties

Property	Value	Source
logP	-0.7	Chemaxon
pKa (Strongest Acidic)	3.23	Chemaxon
pKa (Strongest Basic)	9.54	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	194.96 Å²	Chemaxon
Rotatable Bond Count	17	Chemaxon
Refractivity	159.45 m³·mol^-1	Chemaxon
Polarizability	66.63 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 KMD-3241 glucuronide

Structure for KMD-3241 glucuronide

Collision Cross Sections (CCS)