Metabolite M5 (Macitentan)

Name

M5 (Macitentan)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

18SEV1UJF3

CAS number

Not Available

Weight

Average: 445.29
Monoisotopic: 444.010304

Chemical Formula

C₁₅H₁₇BrN₄O₅S

InChI Key

IMSGHDWVBCDHNU-UHFFFAOYSA-N

InChI

InChI=1S/C15H17BrN4O5S/c1-2-7-19-26(23,24)20-14-13(10-3-5-11(16)6-4-10)15(18-9-17-14)25-8-12(21)22/h3-6,9,19H,2,7-8H2,1H3,(H,21,22)(H,17,18,20)

IUPAC Name

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

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002b-0000900000-2893fccaab5bb3794e6d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05i0-9300300000-a99a08073c0c8e2e623b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-3903400000-f3742ac4c3b784f9e86a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-3091000000-d2c890d595e9d9cf36a4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0cfr-4396100000-e83c81a846f53f148942
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9250000000-d7e83903e57b8d04a9ca

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	181.96648	predicted	DeepCCS 1.0 (2019)
[M+H]+	184.32448	predicted	DeepCCS 1.0 (2019)
[M+Na]+	191.88489	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties