Metabolite M3

Name

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

51YSQ21S7O

CAS number

Not Available

Weight

Average: 467.121
Monoisotopic: 464.943601

Chemical Formula

C₁₆H₁₃Br₂N₅O₂

InChI Key

LFEPQTGGEXKQEY-UHFFFAOYSA-N

InChI

InChI=1S/C16H13Br2N5O2/c17-11-3-1-10(2-4-11)13-14(19)22-9-23-15(13)24-5-6-25-16-20-7-12(18)8-21-16/h1-4,7-9H,5-6H2,(H2,19,22,23)

IUPAC Name

5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-amine

SMILES

NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0010900000-d376f9c813b51a4d9a29
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03mj-1892500000-0fd0a6873b39e259346c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0090800000-0413364e928e431cce3b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03fr-7290000000-4c55534019096f1a8d7e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0293100000-aee5776893810ec4ad7b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03fu-9380000000-0f5022eb5f9a1b5a55aa

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	182.23885	predicted	DeepCCS 1.0 (2019)
[M+H]+	184.64583	predicted	DeepCCS 1.0 (2019)
[M+Na]+	192.06967	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties