Metabolite hydroxilated form of rilpivirine 2 (M2)

Name

hydroxilated form of rilpivirine 2 (M2)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 362.437
Monoisotopic: 362.185509352

Chemical Formula

C₂₀H₂₂N₆O

InChI Key

OWXLIJBLFSUABP-VURMDHGXSA-N

InChI

InChI=1S/C20H22N6O/c1-13-10-14(6-8-21)11-15(12-27)19(13)25-18-7-9-23-20(26-18)24-17-4-2-16(22)3-5-17/h2-11,27H,12,21-22H2,1H3,(H2,23,24,25,26)/b8-6-

IUPAC Name

{5-[(Z)-2-aminoethenyl]-2-({2-[(4-aminophenyl)amino]pyrimidin-4-yl}amino)-3-methylphenyl}methanol

SMILES

CC1=CC(\C=C/N)=CC(CO)=C1NC1=NC(NC2=CC=C(N)C=C2)=NC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01r2-0009000000-c6db22b77ac24e49e580
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0009000000-1da30810092d1ca8ad40
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00or-0009000000-86eab8d3a4e5a914cfdf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0v00-0219000000-b5575df2a2e2e86ab566
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03e9-0009000000-4e4b5a3754e836fe46fb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0pi0-0795000000-051f0c7c049e3d8f4e42

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	192.51714	predicted	DeepCCS 1.0 (2019)
[M+H]+	194.87514	predicted	DeepCCS 1.0 (2019)
[M+Na]+	201.7212	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties