CID 23238075

Bendamustine ethyl ester

Structural Information

Molecular Formula
C18H25Cl2N3O2
SMILES
CCOC(=O)CCCC1=NC2=C(N1C)C=CC(=C2)N(CCCl)CCCl
InChI
InChI=1S/C18H25Cl2N3O2/c1-3-25-18(24)6-4-5-17-21-15-13-14(7-8-16(15)22(17)2)23(11-9-19)12-10-20/h7-8,13H,3-6,9-12H2,1-2H3
InChIKey
GVLZDNWNOBSNEN-UHFFFAOYSA-N
Compound name
ethyl 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

218
Patents

385.1324 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.13968 191.4
[M+Na]+ 408.12162 200.1
[M-H]- 384.12512 193.7
[M+NH4]+ 403.16622 205.5
[M+K]+ 424.09556 194.3
[M+H-H2O]+ 368.12966 183.3
[M+HCOO]- 430.13060 203.6
[M+CH3COO]- 444.14625 223.2
[M+Na-2H]- 406.10707 191.5
[M]+ 385.13185 202.5
[M]- 385.13295 202.5
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

patents stripe