Metabolite hydroxilated form of rilpivirine 1 (M1)

Name

hydroxilated form of rilpivirine 1 (M1)

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

UNKKUZLBAULYBJ-CLFYSBASSA-N

InChI

InChI=1S/C20H22N6O/c1-12-11-14(7-9-21)19(27)13(2)18(12)25-17-8-10-23-20(26-17)24-16-5-3-15(22)4-6-16/h3-11,27H,21-22H2,1-2H3,(H2,23,24,25,26)/b9-7-

IUPAC Name

6-[(Z)-2-aminoethenyl]-3-({2-[(4-aminophenyl)amino]pyrimidin-4-yl}amino)-2,4-dimethylphenol

SMILES

CC1=CC(\C=C/N)=C(O)C(C)=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	splash10-0002-0009000000-9348427f84957217eb01
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0009000000-37a38634628583f22174
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0009000000-5645895a0e952a3de88b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0019000000-91223fa06fb0733373b3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0hg2-0609000000-8b9c9b967058fb4a0472
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0540-0792000000-eee3d19f20c6d0b6312f

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	190.19588	predicted	DeepCCS 1.0 (2019)
[M+H]+	192.55388	predicted	DeepCCS 1.0 (2019)
[M+Na]+	199.09973	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties