Metabolite 2alpha-hydroxy-1,8-cineole

Name

2alpha-hydroxy-1,8-cineole

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 170.2487
Monoisotopic: 170.13067982

Chemical Formula

C₁₀H₁₈O₂

InChI Key

YVCUGZBVCHODNB-UHFFFAOYSA-N

InChI

InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3

IUPAC Name

1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol

SMILES

CC1(C)OC2(C)CCC1CC2O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0kk9-4900000000-075d7cd0eec4e84d9413
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0900000000-6e3d499847d72be890bd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0900000000-be9432c9b85b41ce852a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0900000000-59d728c558c1415001a0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0900000000-794118b601ae268114a7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0900000000-07a334eed7b7bea411cd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0900000000-fd3450e465e309cb7eb5

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	137.1613316	predicted	DarkChem Lite v0.1.0
[M-H]-	137.2378316	predicted	DarkChem Lite v0.1.0
[M-H]-	137.38466	predicted	DeepCCS 1.0 (2019)
[M+H]+	136.9871316	predicted	DarkChem Lite v0.1.0
[M+H]+	137.3476316	predicted	DarkChem Lite v0.1.0
[M+H]+	140.85028	predicted	DeepCCS 1.0 (2019)
[M+Na]+	137.1189316	predicted	DarkChem Lite v0.1.0
[M+Na]+	137.1701316	predicted	DarkChem Lite v0.1.0
[M+Na]+	150.00673	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties