Metabolite Ambrisentan glucuronide

Name

Ambrisentan glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 554.552
Monoisotopic: 554.190045174

Chemical Formula

C₂₈H₃₀N₂O₁₀

InChI Key

QBHJFBFSJYTXDX-KFXNSFBMSA-N

InChI

InChI=1S/C28H30N2O10/c1-15-14-16(2)30-27(29-15)39-23(25(36)40-26-21(33)19(31)20(32)22(38-26)24(34)35)28(37-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19-23,26,31-33H,1-3H3,(H,34,35)/t19-,20-,21+,22-,23+,26?/m0/s1

IUPAC Name

(2S,3S,4S,5R)-6-{[(2S)-2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3-methoxy-3,3-diphenylpropanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

COC([C@H](OC1=NC(C)=CC(C)=N1)C(=O)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)(C1=CC=CC=C1)C1=CC=CC=C1

Reactions

Ambrisentan

Ambrisentan glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00fs-0109180000-105b141ef6135dd5e756
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ue9-0889230000-59dffe1932b3f33d576d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-056r-1927450000-69ea9d7d9de5f9bc2845
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dl-4900820000-8d8af74cbe629129c9e5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a5i-5901720000-2ca3c117203f4e77ae5a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0229-0921300000-4923062a5bf9e16c6b3a

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	212.23413	predicted	DeepCCS 1.0 (2019)
[M+H]+	214.05904	predicted	DeepCCS 1.0 (2019)
[M+Na]+	219.66484	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.124 mg/mL	ALOGPS
logP	2.08	ALOGPS
logP	1.25	Chemaxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.03	Chemaxon
pKa (Strongest Basic)	2.31	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	177.76 Å²	Chemaxon
Rotatable Bond Count	10	Chemaxon
Refractivity	136.47 m³·mol^-1	Chemaxon
Polarizability	54.75 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Ambrisentan glucuronide

Structure for Ambrisentan glucuronide

Collision Cross Sections (CCS)