Metabolite 9-alpha,10-alpha-epoxyhexahydrocannabinol

Name

9-alpha,10-alpha-epoxyhexahydrocannabinol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 330.4611
Monoisotopic: 330.219494826

Chemical Formula

C₂₁H₃₀O₃

InChI Key

VSQGBNUBIDZRPJ-UHFFFAOYSA-N

InChI

InChI=1S/C21H30O3/c1-5-6-7-8-13-11-15(22)18-16(12-13)23-20(2,3)14-9-10-21(4)19(24-21)17(14)18/h11-12,14,17,19,22H,5-10H2,1-4H3

IUPAC Name

9,9,13-trimethyl-5-pentyl-8,14-dioxatetracyclo[8.5.0.0^{2,7}.0^{13,15}]pentadeca-2,4,6-trien-3-ol

SMILES

CCCCCC1=CC(O)=C2C3C4OC4(C)CCC3C(C)(C)OC2=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-06dl-5393000000-d3cbbfbd6398e124a2a2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0009000000-083c9cb1ac69da96f8d2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-381876b953cb3cbace9d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-4129000000-91575a14078744a25da1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-e6ac944bcc79958b1655
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0avr-0091000000-b55d34a27f5263a17ef9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000f-9586000000-28d6cd299951b1d84665

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	196.9688588	predicted	DarkChem Lite v0.1.0
[M-H]-	188.4777	predicted	DeepCCS 1.0 (2019)
[M+H]+	199.8805588	predicted	DarkChem Lite v0.1.0
[M+H]+	190.83572	predicted	DeepCCS 1.0 (2019)
[M+Na]+	197.1631588	predicted	DarkChem Lite v0.1.0
[M+Na]+	196.92886	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties