Metabolite (4S,5S)-DM-6722

Name

(4S,5S)-DM-6722

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

B6YM2ZZ3LP

CAS number

Not Available

Weight

Average: 482.456
Monoisotopic: 482.166471022

Chemical Formula

C₂₃H₂₅F₃N₂O₆

InChI Key

KLVSNMXKCKZXKU-IRLDBZIGSA-N

InChI

InChI=1S/C23H25F3N2O6/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/h2-9,18,20,29H,10-14H2,1H3,(H,27,30)/t20-,22+/m1/s1

IUPAC Name

(4R,5S)-4-hydroxy-5-methyl-5-[(4-{4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl}phenoxy)methyl]-1,3-oxazolidin-2-one

SMILES

[H][C@]1(O)NC(=O)O[C@@]1(C)COC1=CC=C(C=C1)N1CCC(CC1)OC1=CC=C(OC(F)(F)F)C=C1

Reactions

Delamanid

DM-6705

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0006900000-b201e44895c8a5e67c99
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ue9-0309400000-4d2fffb80f7fdaf07fa4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-009x-0719600000-5bb6d7cdb5efa976944a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f7o-3419500000-9ede353495a1dd745fe6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f8l-2937400000-2962f0964021fe193e40
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-3379300000-f3cf5a5378c61ffef020

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	195.71054	predicted	DeepCCS 1.0 (2019)
[M+H]+	198.10611	predicted	DeepCCS 1.0 (2019)
[M+Na]+	204.01863	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 81367912

Predicted Properties

Property	Value	Source
Water Solubility	0.0167 mg/mL	ALOGPS
logP	3.99	ALOGPS
logP	4.45	Chemaxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	11.37	Chemaxon
pKa (Strongest Basic)	5.51	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	89.49 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	110.39 m³·mol^-1	Chemaxon
Polarizability	46.21 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 (4S,5S)-DM-6722

Structure for (4S,5S)-DM-6722

Collision Cross Sections (CCS)