Metabolite 13'-carboxychromanol

Name

13'-carboxychromanol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 460.699
Monoisotopic: 460.355260026

Chemical Formula

C₂₉H₄₈O₄

InChI Key

NJIUWSABAIXPGI-UHFFFAOYSA-N

InChI

InChI=1S/C29H48O4/c1-19(13-9-15-21(3)28(31)32)11-8-12-20(2)14-10-17-29(7)18-16-25-24(6)26(30)22(4)23(5)27(25)33-29/h19-21,30H,8-18H2,1-7H3,(H,31,32)

IUPAC Name

13-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)-2,6,10-trimethyltridecanoic acid

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03xu-1145900000-c3892c19a777d869d3aa
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0000900000-96c7afb0c12b06603846
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03xr-2912800000-2ff2035bbdcb19a8d4d3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-06dm-5139300000-5629c5bd50bd15ab39c1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kf-5964800000-d43c9f9a7fedaedef9bd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05mn-9350100000-501b1d16930a0545291f

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	216.98344	predicted	DeepCCS 1.0 (2019)
[M+H]+	219.34145	predicted	DeepCCS 1.0 (2019)
[M+Na]+	226.24454	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties