Metabolite m/z 324 (Macitentan)

Name

m/z 324 (Macitentan)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 324.134
Monoisotopic: 322.990554

Chemical Formula

C₁₂H₁₀BrN₃O₃

InChI Key

MCRAOUGONYSUEN-UHFFFAOYSA-N

InChI

InChI=1S/C12H10BrN3O3/c13-8-3-1-7(2-4-8)10-11(14)15-6-16-12(10)19-5-9(17)18/h1-4,6H,5H2,(H,17,18)(H2,14,15,16)

IUPAC Name

2-{[6-amino-5-(4-bromophenyl)pyrimidin-4-yl]oxy}acetic acid

SMILES

NC1=C(C(OCC(O)=O)=NC=N1)C1=CC=C(Br)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05fr-0009000000-3c36c87dc41e8d6a5809
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-3039000000-62cb9972b3afb73b25d1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05fr-4019000000-83db4f60eaf85d0a2ad5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9072000000-4bde9b1216f94aac6603
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004m-9480000000-3832817f72f58cfe5e63
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fi4-0490000000-01480d00f0f4e023a752

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	158.15933	predicted	DeepCCS 1.0 (2019)
[M+H]+	160.51732	predicted	DeepCCS 1.0 (2019)
[M+Na]+	166.61047	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties