Metabolite VP 44469

Name

VP 44469

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 334.15
Monoisotopic: 333.0283113

Chemical Formula

C₁₂H₁₃Cl₂N₃O₄

InChI Key

FDZGLVHHSVMLQM-NAKRPEOUSA-N

InChI

InChI=1S/C12H13Cl2N3O4/c13-4-1-6-7(2-5(4)14)17(12(15)16-6)11-10(20)9(19)8(3-18)21-11/h1-2,8-11,18-20H,3H2,(H2,15,16)/t8-,9-,10-,11-/m0/s1

IUPAC Name

(2S,3S,4R,5S)-2-(2-amino-5,6-dichloro-1H-1,3-benzodiazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

SMILES

NC1=NC2=CC(Cl)=C(Cl)C=C2N1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0029000000-be32eedfbd770eaef1b5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0il0-1921000000-45d3f8ebc0f1cb913c0a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uxr-0690000000-75be4e1f7b40c7f95471
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0950000000-0bbe42706ab07e2e89fd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-066r-2980000000-4ee10c9e17088dd003f5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-1910000000-3df9067405a756a132cf

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	164.5181	predicted	DeepCCS 1.0 (2019)
[M+H]+	166.88025	predicted	DeepCCS 1.0 (2019)
[M+Na]+	174.16945	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties