Metabolite Treprostinil metabolite HU5

Name

Treprostinil metabolite HU5

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

XWX4Q87RLB

CAS number

Not Available

Weight

Average: 566.644
Monoisotopic: 566.272712172

Chemical Formula

C₂₉H₄₂O₁₁

InChI Key

WGYOJYLHBMLVFP-ODFXKWLNSA-N

InChI

InChI=1S/C29H42O11/c1-2-3-4-7-17(30)9-10-18-19-11-15-6-5-8-22(20(15)12-16(19)13-21(18)31)38-14-23(32)39-29-26(35)24(33)25(34)27(40-29)28(36)37/h5-6,8,16-19,21,24-27,29-31,33-35H,2-4,7,9-14H2,1H3,(H,36,37)/t16-,17-,18+,19-,21+,24-,25-,26+,27-,29?/m0/s1

IUPAC Name

(2S,3S,4S,5R)-6-[(2-{[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-1H,2H,3H,3aH,4H,9H,9aH-cyclopenta[b]naphthalen-5-yl]oxy}acetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(=O)OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=CC=C1

Reactions

Treprostinil

Treprostinil metabolite HU5

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001j-0013090000-6940ae76d22bf2227917
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0244090000-aff1f7a60d37b7b16f4f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ab9-0029020000-584752adf729a92d40f3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00ba-6225960000-a638d7537ad87619fa8d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05mo-9316410000-278d0ea6758523055593
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-8095830000-124b53ca468885e5f480

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	226.15169	predicted	DeepCCS 1.0 (2019)
[M+H]+	228.38231	predicted	DeepCCS 1.0 (2019)
[M+Na]+	234.29483	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
logP	2.06	Chemaxon
pKa (Strongest Acidic)	3.01	Chemaxon
pKa (Strongest Basic)	-1.3	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	183.21 Å²	Chemaxon
Rotatable Bond Count	13	Chemaxon
Refractivity	140.3 m³·mol^-1	Chemaxon
Polarizability	61.45 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 Treprostinil metabolite HU5

Structure for Treprostinil metabolite HU5

Collision Cross Sections (CCS)