Metabolite KMD-3293

Name

KMD-3293

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

M4QEF9744X

CAS number

Not Available

Weight

Average: 509.526
Monoisotopic: 509.213755567

Chemical Formula

C₂₅H₃₀F₃N₃O₅

InChI Key

VIWKOELUJFEJEQ-MRXNPFEDSA-N

InChI

InChI=1S/C25H30F3N3O5/c1-16(30-8-11-35-20-4-2-3-5-21(20)36-15-25(26,27)28)12-17-13-18-6-9-31(10-7-22(32)33)23(18)19(14-17)24(29)34/h2-5,13-14,16,30H,6-12,15H2,1H3,(H2,29,34)(H,32,33)/t16-/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}propanoic acid

SMILES

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

Reactions

Silodosin

KMD-3293

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014l-0049430000-e5509b7a686090f16174
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05np-0091610000-abe91d450f8ef22f32ac
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002f-0022900000-19ca0b4494ee8675aeea
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0kto-1259410000-59c6834571b6af1a0466
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00lr-0193200000-1837d06de96864dcf63a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0603-1341900000-67e1baf538cd516effbd

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	206.1714	predicted	DeepCCS 1.0 (2019)
[M+H]+	208.56697	predicted	DeepCCS 1.0 (2019)
[M+Na]+	214.47949	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 52083664

Predicted Properties

Property	Value	Source
logP	0.92	Chemaxon
pKa (Strongest Acidic)	4.19	Chemaxon
pKa (Strongest Basic)	9.66	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	114.12 Å²	Chemaxon
Rotatable Bond Count	14	Chemaxon
Refractivity	128.55 m³·mol^-1	Chemaxon
Polarizability	49.75 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 KMD-3293

Structure for KMD-3293

Collision Cross Sections (CCS)