Metabolite Demethyl deoxydaunorubicinol aglycone

Name

Demethyl deoxydaunorubicinol aglycone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 370.357
Monoisotopic: 370.10525292

Chemical Formula

C₂₀H₁₈O₇

InChI Key

RTZULKSCORFIAF-CJJBOKGMSA-N

InChI

InChI=1S/C20H18O7/c1-8(21)20(27)6-5-9-11(7-20)18(25)14-15(16(9)23)19(26)13-10(17(14)24)3-2-4-12(13)22/h2-4,8,21-23,25,27H,5-7H2,1H3/t8?,20-/m1/s1

IUPAC Name

(8R)-1,6,8,11-tetrahydroxy-8-(1-hydroxyethyl)-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

SMILES

CC(O)[C@@]1(O)CCC2=C(C1)C(O)=C1C(=O)C3=C(C(O)=CC=C3)C(=O)C1=C2O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f79-0009000000-18548a608e263d58a4dd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052r-0009000000-5f1de57a53e393dba203
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0009000000-161931bc0c59e08707a0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-008a-0293000000-69b49d5ddefe37f08ba2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-066r-0019000000-a6afa6eb71ac57069476
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a59-1019000000-a83df825ff9bc87ed8e7

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	179.25029	predicted	DeepCCS 1.0 (2019)
[M+H]+	181.60829	predicted	DeepCCS 1.0 (2019)
[M+Na]+	187.72	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties