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
6
Annotation Hits

1238
References

49992
Patents

357.10107 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.10835 180.2
[M+Na]+ 380.09029 192.7
[M+NH4]+ 375.13489 186.7
[M+K]+ 396.06423 186.9
[M-H]- 356.09379 180.7
[M+Na-2H]- 378.07574 184.0
[M]+ 357.10052 182.5
[M]- 357.10162 182.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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