Metabolite 13'-hydroxychromanol

Name

13'-hydroxychromanol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 446.716
Monoisotopic: 446.37599547

Chemical Formula

C₂₉H₅₀O₃

InChI Key

URYLCCKXLNXSRS-UHFFFAOYSA-N

InChI

InChI=1S/C29H50O3/c1-20(13-9-14-22(3)19-30)11-8-12-21(2)15-10-17-29(7)18-16-26-25(6)27(31)23(4)24(5)28(26)32-29/h20-22,30-31H,8-19H2,1-7H3

IUPAC Name

2-(13-hydroxy-4,8,12-trimethyltridecyl)-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-ol

SMILES

CC(CO)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004j-3633900000-a2957fb042fc9bd064c4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0000900000-b5da94f35f4c1e1335e2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0901700000-6087217d38266428866e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9605200000-4d351782e10ebdafde08
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03g0-0866900000-6ccdb8c568968fea8e0f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9740100000-141d3c6ecc98c6e1c71b

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	218.72987	predicted	DeepCCS 1.0 (2019)
[M+H]+	222.48029	predicted	DeepCCS 1.0 (2019)
[M+Na]+	231.29535	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties