CID 73776234

Bendamustine dodecyl ester

Structural Information

Molecular Formula
C28H45Cl2N3O2
SMILES
CCCCCCCCCCCCOC(=O)CCCC1=NC2=C(N1C)C=CC(=C2)N(CCCl)CCCl
InChI
InChI=1S/C28H45Cl2N3O2/c1-3-4-5-6-7-8-9-10-11-12-22-35-28(34)15-13-14-27-31-25-23-24(16-17-26(25)32(27)2)33(20-18-29)21-19-30/h16-17,23H,3-15,18-22H2,1-2H3
InChIKey
RJNURICEBYUKHL-UHFFFAOYSA-N
Compound name
dodecyl 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

154
Patents

525.2889 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.29618 236.2
[M+Na]+ 548.27812 240.4
[M-H]- 524.28162 236.5
[M+NH4]+ 543.32272 244.5
[M+K]+ 564.25206 232.3
[M+H-H2O]+ 508.28616 226.1
[M+HCOO]- 570.28710 245.0
[M+CH3COO]- 584.30275 251.4
[M+Na-2H]- 546.26357 231.0
[M]+ 525.28835 250.6
[M]- 525.28945 250.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe