Metabolite ω-carboxy-butyrfentanyl

Name

ω-carboxy-butyrfentanyl

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

9B5MX9FN8R

CAS number

Not Available

Weight

Average: 380.488
Monoisotopic: 380.20999277

Chemical Formula

C₂₃H₂₈N₂O₃

InChI Key

MEVFKTVEGJUHHI-UHFFFAOYSA-N

InChI

InChI=1S/C23H28N2O3/c26-22(11-12-23(27)28)25(20-9-5-2-6-10-20)21-14-17-24(18-15-21)16-13-19-7-3-1-4-8-19/h1-10,21H,11-18H2,(H,27,28)

IUPAC Name

3-{phenyl[1-(2-phenylethyl)piperidin-4-yl]carbamoyl}propanoic acid

SMILES

OC(=O)CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01q9-0049000000-9be8ad4e187e9c3dcb97
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0570-1009000000-af7d7cd02eeef7881bb5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-5395000000-4c30c1b591acc16797a6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a6r-9042000000-037c182a77dc89c8c72f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1910000000-71cc0092b7c10a5d262d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0pb9-9330000000-9a77201e43e6aa679d41

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	186.21053	predicted	DeepCCS 1.0 (2019)
[M+H]+	188.56853	predicted	DeepCCS 1.0 (2019)
[M+Na]+	195.63713	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties