Metabolite 7-hydroxycitronellol

Name

7-hydroxycitronellol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

R0B4U2I48W

CAS number

Not Available

Weight

Average: 174.2805
Monoisotopic: 174.161979948

Chemical Formula

C₁₀H₂₂O₂

InChI Key

FPCCDPXRNNVUOM-UHFFFAOYSA-N

InChI

InChI=1S/C10H22O2/c1-9(6-8-11)5-4-7-10(2,3)12/h9,11-12H,4-8H2,1-3H3

IUPAC Name

3,7-dimethyloctane-1,7-diol

SMILES

CC(CCO)CCCC(C)(C)O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-9300000000-db7f2a5da3770ca85010
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ac0-9400000000-e2b3748f8f5ab41496e3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0900000000-919ac1494af67edac12d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0900000000-ec14ce3388ff756da69e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05o3-9000000000-c4ff29c5c5dd3c56200e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ab9-9300000000-e0b95810004df38188b5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05mo-9000000000-d611d6da2681dffaf81b

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	148.7968023	predicted	DarkChem Lite v0.1.0
[M-H]-	142.14091	predicted	DeepCCS 1.0 (2019)
[M+H]+	148.1134023	predicted	DarkChem Lite v0.1.0
[M+H]+	145.22514	predicted	DeepCCS 1.0 (2019)
[M+Na]+	148.9437023	predicted	DarkChem Lite v0.1.0
[M+Na]+	154.47102	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties