Metabolite Doravirine M9 Metabolite

Name

Doravirine M9 Metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

68YY6J2MH4

CAS number

Not Available

Weight

Average: 441.75
Monoisotopic: 441.045166

Chemical Formula

C₁₇H₁₁ClF₃N₅O₄

InChI Key

ASRRTCGVOYDHBZ-UHFFFAOYSA-N

InChI

InChI=1S/C17H11ClF3N5O4/c1-24-15(28)23-26(16(24)29)8-25-3-2-12(17(19,20)21)13(14(25)27)30-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,23,28)

IUPAC Name

3-chloro-5-({1-[(4-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)methyl]-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl}oxy)benzonitrile

SMILES

CN1C(=O)NN(CN2C=CC(=C(OC3=CC(=CC(Cl)=C3)C#N)C2=O)C(F)(F)F)C1=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004l-0009500000-34ceceda39cc09f5686b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0006900000-7a1a11676a015184fcd2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-1009100000-7208b4618a6256532f50
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-2409200000-9a06a35735ff33b2a909
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03ec-9007000000-c0c8c0abd04716125c6a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05fv-9423000000-e6857dbce6d062ce0d6c

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	186.55887	predicted	DeepCCS 1.0 (2019)
[M+H]+	188.91685	predicted	DeepCCS 1.0 (2019)
[M+Na]+	195.53053	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties