Metabolite M4 (Macitentan)

Name

M4 (Macitentan)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

X1N5CSC3MV

CAS number

Not Available

Weight

Average: 431.31
Monoisotopic: 430.031039

Chemical Formula

C₁₅H₁₉BrN₄O₄S

InChI Key

MKPBJHFHEQSWAH-UHFFFAOYSA-N

InChI

InChI=1S/C15H19BrN4O4S/c1-2-7-19-25(22,23)20-14-13(11-3-5-12(16)6-4-11)15(18-10-17-14)24-9-8-21/h3-6,10,19,21H,2,7-9H2,1H3,(H,17,18,20)

IUPAC Name

2-{[5-(4-bromophenyl)-6-[(propylsulfamoyl)amino]pyrimidin-4-yl]oxy}ethan-1-ol

SMILES

CCCNS(=O)(=O)NC1=C(C2=CC=C(Br)C=C2)C(OCCO)=NC=N1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0002900000-b0348c9ff070bcf4533c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01si-5339000000-ed6b8617d192a7441040
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udr-3918000000-3533b1438d162d828b06
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03fu-5090000000-2e893aacbf3057cc5b78
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01ot-4090000000-7994b4e634afff1e43ff
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0aor-2359000000-ebd9215cd10cdd56c2ea

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	178.48528	predicted	DeepCCS 1.0 (2019)
[M+H]+	180.84328	predicted	DeepCCS 1.0 (2019)
[M+Na]+	187.48824	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties