Metabolite CDMDHC

Name

CDMDHC

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 418.618
Monoisotopic: 418.308309832

Chemical Formula

C₂₆H₄₂O₄

InChI Key

FKTCHXAVPYGOSM-UHFFFAOYSA-N

InChI

InChI=1S/C26H42O4/c1-17(9-7-10-18(2)12-13-23(27)28)11-8-15-26(6)16-14-22-21(5)24(29)19(3)20(4)25(22)30-26/h17-18,29H,7-16H2,1-6H3,(H,27,28)

IUPAC Name

11-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)-4,8-dimethylundecanoic acid

SMILES

CC(CCCC(C)CCC(O)=O)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	splash10-0uxr-1236900000-8ed980b3d89ed3db1bf8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01b9-0006900000-0ee28b4f9f3c88bfe652
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-096r-1709200000-56859ea69b0cb06d0e14
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-7249000000-3ff6a2aa77347adcd7ad
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-003r-1329000000-37fb5f61cc4edb1ebbd0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a5a-9450000000-ccf9ff103694bb69c3e7

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	203.48778	predicted	DeepCCS 1.0 (2019)
[M+H]+	206.14055	predicted	DeepCCS 1.0 (2019)
[M+Na]+	214.60794	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties