Metabolite TRV0306954

Name

TRV0306954

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

4QH3597T80

CAS number

Not Available

Weight

Average: 578.68
Monoisotopic: 578.229801986

Chemical Formula

C₂₈H₃₈N₂O₉S

InChI Key

DDBILUVRUFSKDU-ORZBIQPWSA-N

InChI

InChI=1S/C28H38N2O9S/c1-36-18-6-13-40-19(18)15-29-11-8-27(20-4-2-3-10-30-20)9-12-37-28(16-27)7-5-17(14-28)38-26-23(33)21(31)22(32)24(39-26)25(34)35/h2-4,6,10,13,17,21-24,26,29,31-33H,5,7-9,11-12,14-16H2,1H3,(H,34,35)/t17-,21-,22-,23+,24-,26?,27+,28-/m0/s1

IUPAC Name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(2S,5R,9R)-9-(2-{[(3-methoxythiophen-2-yl)methyl]amino}ethyl)-9-(pyridin-2-yl)-6-oxaspiro[4.5]decan-2-yl]oxy}oxane-2-carboxylic acid

SMILES

COC1=C(CNCC[C@]2(CCO[C@]3(CC[C@@H](C3)OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C2)C2=NC=CC=C2)SC=C1

Reactions

Oliceridine

Oxy-oliceridine
- Oxy-oliceridine
  
  TRV0306954

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0000190000-2349485a842521dee953
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0000090000-a25e6ac5b83ac509a71d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fbi-0159770000-896238a014d59ca215e4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f72-3101690000-6ca48aa067282077ed1d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6r-2069640000-3a5ae76670bc59a5bb37
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4r-7300980000-d82a77c13f55c4757f08

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	223.33	predicted	DeepCCS 1.0 (2019)
[M+H]+	225.15489	predicted	DeepCCS 1.0 (2019)
[M+Na]+	230.76073	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0191 mg/mL	ALOGPS
logP	0.67	ALOGPS
logP	-1.4	Chemaxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	2.91	Chemaxon
pKa (Strongest Basic)	9.12	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	159.83 Å²	Chemaxon
Rotatable Bond Count	10	Chemaxon
Refractivity	142.88 m³·mol^-1	Chemaxon
Polarizability	59.02 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite TRV0306954

Structure for TRV0306954

Collision Cross Sections (CCS)