Metabolite QS4

Name

QS4

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 254.282
Monoisotopic: 254.11542368

Chemical Formula

C₁₃H₁₈O₅

InChI Key

KDFSPVDOISNFFO-UHFFFAOYSA-N

InChI

InChI=1S/C13H18O5/c1-8-9(6-4-5-7-14)11(16)13(18-3)12(17-2)10(8)15/h14H,4-7H2,1-3H3

IUPAC Name

2-(4-hydroxybutyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

SMILES

COC1=C(OC)C(=O)C(CCCCO)=C(C)C1=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052k-0690000000-5bdc3ad8eb1b4c7325ab
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0090000000-cb48ec2fc718693bad5d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004s-0690000000-744657015ff3f050c989
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05tf-0980000000-8cf0944952518ff2e47a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01q0-1910000000-0fd1ec9c2bf0d4a56dd3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-3950000000-0ef303cb768da9e97499

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	158.36119	predicted	DeepCCS 1.0 (2019)
[M+H]+	160.7192	predicted	DeepCCS 1.0 (2019)
[M+Na]+	166.81235	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties