Metabolite N-desmethyl-bendamustine (Bendamustine metabolite M4)

Name

N-desmethyl-bendamustine (Bendamustine metabolite M4)

Description

This metabolite displays five- to ten-fold less cytotoxic activity than bendamustine.

Structure

Similar Structures

Synonyms

Not Available

UNII

542SRM4E31

CAS number

Not Available

Weight

Average: 344.24
Monoisotopic: 343.0854323

Chemical Formula

C₁₅H₁₉Cl₂N₃O₂

InChI Key

BPZIKXXNXMYQPN-UHFFFAOYSA-N

InChI

InChI=1S/C15H19Cl2N3O2/c16-6-8-20(9-7-17)11-4-5-12-13(10-11)19-14(18-12)2-1-3-15(21)22/h4-5,10H,1-3,6-9H2,(H,18,19)(H,21,22)

IUPAC Name

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

SMILES

OC(=O)CCCC1=NC2=C(N1)C=CC(=C2)N(CCCl)CCCl

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002f-0009000000-1ce9861ebe17015f7816
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9002000000-b2ebe13e839d9e812cca
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004l-0069000000-3a9b145837511aca9253
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9000000000-7d245d32eb438b4b49db
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9010000000-7fada0312862f50f9a1e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000l-0292000000-722f27cbceaab0b82442

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	172.92786	predicted	DeepCCS 1.0 (2019)
[M+H]+	175.286	predicted	DeepCCS 1.0 (2019)
[M+Na]+	181.37914	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties