Metabolite monohydroxy-bendamustine (bendamustine metabolite HP1)

Name

monohydroxy-bendamustine (bendamustine metabolite HP1)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

EP861GFN77

CAS number

Not Available

Weight

Average: 339.82
Monoisotopic: 339.1349693

Chemical Formula

C₁₆H₂₂ClN₃O₃

InChI Key

PFTRYOMJJKBZKV-UHFFFAOYSA-N

InChI

InChI=1S/C16H22ClN3O3/c1-19-14-6-5-12(20(8-7-17)9-10-21)11-13(14)18-15(19)3-2-4-16(22)23/h5-6,11,21H,2-4,7-10H2,1H3,(H,22,23)

IUPAC Name

4-{5-[(2-chloroethyl)(2-hydroxyethyl)amino]-1-methyl-1H-1,3-benzodiazol-2-yl}butanoic acid

SMILES

CN1C(CCCC(O)=O)=NC2=C1C=CC(=C2)N(CCO)CCCl

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0009000000-40ac4fb8358c89312d28
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9040000000-002ee963190b9c8499ab
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dl-0096000000-0e8f72d06ab0cc47dc6e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9000000000-21f95e1dfb66afa60263
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0w90-0290000000-9264c8fc8e3c21b61eea
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f89-4190000000-d69ef1d298573f2cfac3

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	173.39183	predicted	DeepCCS 1.0 (2019)
[M+H]+	175.74985	predicted	DeepCCS 1.0 (2019)
[M+Na]+	181.84299	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties