Metabolite CDMHHC

Name

CDMHHC

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 348.483
Monoisotopic: 348.23005951

Chemical Formula

C₂₁H₃₂O₄

InChI Key

RXYXCDMLSTZSRY-UHFFFAOYSA-N

InChI

InChI=1S/C21H32O4/c1-13(8-9-18(22)23)7-6-11-21(5)12-10-17-16(4)19(24)14(2)15(3)20(17)25-21/h13,24H,6-12H2,1-5H3,(H,22,23)

IUPAC Name

7-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)-4-methylheptanoic acid

SMILES

CC(CCCC1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1)CCC(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000t-0129000000-5bfd25ca1f598c82a3ce
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6t-0009000000-3c9d973994065d04f4aa
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0imj-1947000000-9e005a5a8d8b5049eb32
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a59-5296000000-0ce3e26a6917948cd812
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0592000000-1d4892f8995d962ec71a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pc0-9651000000-4b728593ee2497944d18

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	187.52733	predicted	DeepCCS 1.0 (2019)
[M+H]+	189.88531	predicted	DeepCCS 1.0 (2019)
[M+Na]+	195.97865	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties