Metabolite CDMOHC

Name

CDMOHC

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 390.564
Monoisotopic: 390.277009704

Chemical Formula

C₂₄H₃₈O₄

InChI Key

CUGVBZDXUTZXJO-UHFFFAOYSA-N

InChI

InChI=1S/C24H38O4/c1-15(9-7-11-16(2)23(26)27)10-8-13-24(6)14-12-20-19(5)21(25)17(3)18(4)22(20)28-24/h15-16,25H,7-14H2,1-6H3,(H,26,27)

IUPAC Name

9-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)-2,6-dimethylnonanoic acid

SMILES

CC(CCCC(C)C(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	splash10-006x-1139000000-e3c6ac90d06b2b0ca27a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0009000000-7cca8e54f5f48e687cac
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0aos-6179000000-d006065f60d73128551e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03y1-1719000000-739b65ebca5f0a98db64
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0aov-9751000000-b73874201bed7939c8ec
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-08nc-7598000000-e3e81a5ea2332c793d19

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	197.25941	predicted	DeepCCS 1.0 (2019)
[M+H]+	199.86354	predicted	DeepCCS 1.0 (2019)
[M+Na]+	208.05461	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties