CID 46836227

Tinostamustine

Structural Information

Molecular Formula
C19H28Cl2N4O2
SMILES
CN1C2=C(C=C(C=C2)N(CCCl)CCCl)N=C1CCCCCCC(=O)NO
InChI
InChI=1S/C19H28Cl2N4O2/c1-24-17-9-8-15(25(12-10-20)13-11-21)14-16(17)22-18(24)6-4-2-3-5-7-19(26)23-27/h8-9,14,27H,2-7,10-13H2,1H3,(H,23,26)
InChIKey
GISXTRIGVCKQBX-UHFFFAOYSA-N
Compound name
7-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-hydroxyheptanamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

14
References

985
Patents

414.15894 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.16622 199.3
[M+Na]+ 437.14816 206.1
[M-H]- 413.15166 200.0
[M+NH4]+ 432.19276 211.2
[M+K]+ 453.12210 199.5
[M+H-H2O]+ 397.15620 191.1
[M+HCOO]- 459.15714 210.8
[M+CH3COO]- 473.17279 228.7
[M+Na-2H]- 435.13361 199.1
[M]+ 414.15839 208.3
[M]- 414.15949 208.3
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