Metabolite Deaminated imatinib

Name

Deaminated imatinib

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

B92I95EL9Q

CAS number

Not Available

Weight

Average: 100.165
Monoisotopic: 100.100048394

Chemical Formula

C₅H₁₂N₂

InChI Key

PVOAHINGSUIXLS-UHFFFAOYSA-N

InChI

InChI=1S/C5H12N2/c1-7-4-2-6-3-5-7/h6H,2-5H2,1H3

IUPAC Name

1-methylpiperazine

SMILES

CN1CCNCC1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-1900000000-0e9b0d7f4a986a584585
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-9000000000-07ad5e592ddb7e23fd3b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pb9-9400000000-716bd3eed3f63f5dc8cd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-9000000000-a5aaa81295dcea3c4729
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4l-9000000000-23b69ab6170ed3276a0d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-d45483e7b4281c9eb069

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	114.2757972	predicted	DarkChem Lite v0.1.0
[M-H]-	122.2816	predicted	DeepCCS 1.0 (2019)
[M+H]+	114.9561972	predicted	DarkChem Lite v0.1.0
[M+H]+	124.23857	predicted	DeepCCS 1.0 (2019)
[M+Na]+	114.5272972	predicted	DarkChem Lite v0.1.0
[M+Na]+	132.24449	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties