Metabolite M6

Name

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 588.273
Monoisotopic: 585.963349142

Chemical Formula

C₁₉H₂₀Br₂N₆O₄S

InChI Key

JGCMEBMXRHSZKX-UHFFFAOYSA-N

InChI

InChI=1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27)

IUPAC Name

{[5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl]sulfamoyl}(propyl)amine

SMILES

CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1

Reactions

Macitentan

M6

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0000290000-65cd6af5f9bcf2fa6c59
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01z9-9846010000-79ecf2acbd4f4c807a1b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-2900220000-5f573ff8aa4b3f25424e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03fr-7290400000-544e42e6702817835460
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-066u-2591430000-3326849b5499122c56aa
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01t9-9142100000-679e7e79a8c2075ab842
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0000290000-e538d9d276253d7fcc34
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01z9-9735020000-92c261016ede10713b72
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-2900230000-e45521e3b9a1077bbe11
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03fr-4291300000-290cf053b83c9b8db483
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0aou-4694640000-5c4a15b84d5aa77025c0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01ti-9152100000-ede47f95eb3dacdbca87

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	204.09677	predicted	DeepCCS 1.0 (2019)
[M-H]-	204.09677	predicted	DeepCCS 1.0 (2019)
[M+H]+	206.45477	predicted	DeepCCS 1.0 (2019)
[M+H]+	206.45477	predicted	DeepCCS 1.0 (2019)
[M+Na]+	213.27028	predicted	DeepCCS 1.0 (2019)
[M+Na]+	213.27028	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 13134960
BindingDB: 50395626
ChEBI: 76607
ChEMBL: CHEMBL2103873
ZINC: ZINC000043202140
Wikipedia: M6

Predicted Properties

Property	Value	Source
Water Solubility	0.00668 mg/mL	ALOGPS
logP	3.05	ALOGPS
logP	3.69	Chemaxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	7.76	Chemaxon
pKa (Strongest Basic)	3.26	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	128.22 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	126.98 m³·mol^-1	Chemaxon
Polarizability	50.55 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite M6

Structure for M6

Collision Cross Sections (CCS)