CID 65628

Bendamustine

Structural Information

Molecular Formula

C₁₆H₂₁Cl₂N₃O₂

SMILES

CN1C2=C(C=C(C=C2)N(CCCl)CCCl)N=C1CCCC(=O)O

InChI

InChI=1S/C16H21Cl2N3O2/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23/h5-6,11H,2-4,7-10H2,1H3,(H,22,23)

InChIKey

YTKUWDBFDASYHO-UHFFFAOYSA-N

Compound name

4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 1250
References: 51160
Patents: 357.10107 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	358.10835	181.7
[M+Na]+	380.09029	190.7
[M-H]-	356.09379	182.9
[M+NH4]+	375.13489	196.1
[M+K]+	396.06423	184.6
[M+H-H2O]+	340.09833	174.4
[M+HCOO]-	402.09927	193.1
[M+CH3COO]-	416.11492	215.7
[M+Na-2H]-	378.07574	182.5
[M]+	357.10052	190.3
[M]-	357.10162	190.3

Literature stripe

literature stripe

Patent stripe

patents stripe