Metabolite dihydroxy-bendamustine (bendamustine metabolite HP2)

Name

dihydroxy-bendamustine (bendamustine metabolite HP2)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

64ELC90802

CAS number

Not Available

Weight

Average: 321.377
Monoisotopic: 321.168856233

Chemical Formula

C₁₆H₂₃N₃O₄

InChI Key

XQMDIDKYVZPCNV-UHFFFAOYSA-N

InChI

InChI=1S/C16H23N3O4/c1-18-14-6-5-12(19(7-9-20)8-10-21)11-13(14)17-15(18)3-2-4-16(22)23/h5-6,11,20-21H,2-4,7-10H2,1H3,(H,22,23)

IUPAC Name

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

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fk9-0009000000-69eae8b444fb59f1ba49
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-003r-0092000000-15b6af5ac7aa49f71ba8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uk9-0094000000-4ab528e19f14cbd81111
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a59-0091000000-fb0da4abe27e850a1247
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-008a-0390000000-fb1c63ec5f1c51e49d87
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0gc0-0190000000-7781b19f649f465ed233

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	194.2938746	predicted	DarkChem Lite v0.1.0
[M-H]-	170.55174	predicted	DeepCCS 1.0 (2019)
[M+H]+	194.1797746	predicted	DarkChem Lite v0.1.0
[M+H]+	172.90974	predicted	DeepCCS 1.0 (2019)
[M+Na]+	193.7598746	predicted	DarkChem Lite v0.1.0
[M+Na]+	179.00288	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties