Metabolite Treprostinil metabolite HU4

Name

Treprostinil metabolite HU4

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

3PE8S99ZTG

CAS number

Not Available

Weight

Average: 374.433
Monoisotopic: 374.172938557

Chemical Formula

C₂₁H₂₆O₆

InChI Key

NVTIWSLEXNPHQF-BNNKELBSSA-N

InChI

InChI=1S/C21H26O6/c22-18-11-14-10-17-13(5-4-7-19(17)27-12-21(25)26)9-16(14)15(18)6-2-1-3-8-20(23)24/h1,3-5,7,14-16,18,22H,2,6,8-12H2,(H,23,24)(H,25,26)/b3-1+/t14-,15+,16-,18+/m0/s1

IUPAC Name

(3E)-6-[(1R,2R,3aS,9aS)-5-(carboxymethoxy)-2-hydroxy-1H,2H,3H,3aH,4H,9H,9aH-cyclopenta[b]naphthalen-1-yl]hex-3-enoic acid

SMILES

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

Reactions

Treprostinil

Treprostinil metabolite HU4

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052r-0009000000-e0596229589ac874521a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-1009000000-3b0f48d2cb599b2d6b3e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052r-0069000000-5942e693d95ec937e640
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0avi-1079000000-79e177db873623a38ce3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0h00-3094000000-377f7248a863a62c7c95
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0un9-0492000000-6b1008a3242470c1f3a7

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	182.6595	predicted	DeepCCS 1.0 (2019)
[M+H]+	185.05507	predicted	DeepCCS 1.0 (2019)
[M+Na]+	190.96758	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 52083524

Predicted Properties

Property	Value	Source
logP	2.82	Chemaxon
pKa (Strongest Acidic)	3.69	Chemaxon
pKa (Strongest Basic)	-2.8	Chemaxon
Physiological Charge	-2	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	104.06 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	99.91 m³·mol^-1	Chemaxon
Polarizability	41.05 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Treprostinil metabolite HU4

Structure for Treprostinil metabolite HU4

Collision Cross Sections (CCS)