Metabolite (S)-DM-6717

Name

(S)-DM-6717

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

RDO50C8DMG

CAS number

Not Available

Weight

Average: 480.44
Monoisotopic: 480.150820958

Chemical Formula

C₂₃H₂₃F₃N₂O₆

InChI Key

GRRLCOLFIQJMNI-QFIPXVFZSA-N

InChI

InChI=1S/C23H23F3N2O6/c1-22(20(29)27-21(30)34-22)14-31-16-4-2-15(3-5-16)28-12-10-18(11-13-28)32-17-6-8-19(9-7-17)33-23(24,25)26/h2-9,18H,10-14H2,1H3,(H,27,29,30)/t22-/m0/s1

IUPAC Name

(5S)-5-methyl-5-[(4-{4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl}phenoxy)methyl]-1,3-oxazolidine-2,4-dione

SMILES

C[C@@]1(COC2=CC=C(C=C2)N2CCC(CC2)OC2=CC=C(OC(F)(F)F)C=C2)OC(=O)NC1=O

Reactions

Delamanid

DM-6705

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0002900000-9f2d8896c15ce65af76b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fbi-0203900000-db54b76e2d330fa44537
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00ec-0505900000-457ea39ac5e7938a3db4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-054o-4605900000-4bba2531016cb9d3401e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f7c-1879300000-cff85c5a360e6ebac31b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ufu-5935700000-0e0fdd1aaacd691c6175

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	205.88086	predicted	DeepCCS 1.0 (2019)
[M+H]+	208.23885	predicted	DeepCCS 1.0 (2019)
[M+Na]+	214.69392	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 81368343

Predicted Properties

Property	Value	Source
Water Solubility	0.00562 mg/mL	ALOGPS
logP	4.68	ALOGPS
logP	4.54	Chemaxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	6.61	Chemaxon
pKa (Strongest Basic)	5.47	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	86.33 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	109.59 m³·mol^-1	Chemaxon
Polarizability	45.32 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite (S)-DM-6717

Structure for (S)-DM-6717

Collision Cross Sections (CCS)