Metabolite Dihydroartemisinin (DHA)

Name

Dihydroartemisinin (DHA)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 284.3481
Monoisotopic: 284.162373878

Chemical Formula

C₁₅H₂₄O₅

InChI Key

BJDCWCLMFKKGEE-AGQWIWFJSA-N

InChI

InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11?,12+,13-,14?,15-/m0/s1

IUPAC Name

(4R,5S,9S,10R,12S,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-ol

SMILES

C[C@H]1CCC2[C@H](C)[C@H](O)O[C@H]3OC4(C)CC[C@H]1[C@]23OO4

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-05r0-5090000000-2c3d5f82fba0d14e9a07
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-1412d3d238b936ec73a6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-6e74ddb2006e53aa0596
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-f0a0d6214bbfd1ab8fe8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-1090000000-58eb6366b612d976e92e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a7i-2090000000-96d83f23d29667d87ad4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-056u-1090000000-15be1ca67e2778e6ccc3

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	165.4760531	predicted	DarkChem Lite v0.1.0
[M-H]-	167.64449	predicted	DeepCCS 1.0 (2019)
[M+H]+	165.8543531	predicted	DarkChem Lite v0.1.0
[M+H]+	170.04005	predicted	DeepCCS 1.0 (2019)
[M+Na]+	165.7827531	predicted	DarkChem Lite v0.1.0
[M+Na]+	176.32034	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties