Metabolite Silodosin sulfated metabolite

Name

Silodosin sulfated metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 575.6
Monoisotopic: 575.191306045

Chemical Formula

C₂₅H₃₂F₃N₃O₇S

InChI Key

QCAYQKKILWESMW-QGZVFWFLSA-N

InChI

InChI=1S/C25H32F3N3O7S/c1-17(30-8-12-36-21-5-2-3-6-22(21)37-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-38-39(33,34)35)23(19)20(15-18)24(29)32/h2-3,5-6,14-15,17,30H,4,7-13,16H2,1H3,(H2,29,32)(H,33,34,35)/t17-/m1/s1

IUPAC Name

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

SMILES

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

Reactions

Silodosin

Silodosin sulfated metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00pr-0093710000-a61949a9dc45d1b4996a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05ai-1269480000-aa290d48ce7c6bf739bb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0bu9-1010920000-e1e4f8a45f9452668d27
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0072-8926560000-cea79570fae8f014db86
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0191300000-746e7eb3543d936948f5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006t-7922420000-6af448ad7b3901e581d6

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	224.96094	predicted	DeepCCS 1.0 (2019)
[M+H]+	227.3565	predicted	DeepCCS 1.0 (2019)
[M+Na]+	233.26903	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
logP	1.88	Chemaxon
pKa (Strongest Acidic)	-1.5	Chemaxon
pKa (Strongest Basic)	9.66	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	140.42 Å²	Chemaxon
Rotatable Bond Count	16	Chemaxon
Refractivity	138.91 m³·mol^-1	Chemaxon
Polarizability	55.51 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 sulfated metabolite

Structure for Silodosin sulfated metabolite

Collision Cross Sections (CCS)