CID 12252596

4,4'-(1,10-decamethylene)bis(alpha-chloromethyl-1-piperazineethanol) tetrahydrochloride

Structural Information

Molecular Formula
C24H48Cl2N4O2
SMILES
C1CN(CCN1CCCCCCCCCCN2CCN(CC2)CC(CCl)O)CC(CCl)O
InChI
InChI=1S/C24H48Cl2N4O2/c25-19-23(31)21-29-15-11-27(12-16-29)9-7-5-3-1-2-4-6-8-10-28-13-17-30(18-14-28)22-24(32)20-26/h23-24,31-32H,1-22H2
InChIKey
MHJXOTWPLNEINS-UHFFFAOYSA-N
Compound name
1-chloro-3-[4-[10-[4-(3-chloro-2-hydroxypropyl)piperazin-1-yl]decyl]piperazin-1-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.31543 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.32271 220.9
[M+Na]+ 517.30465 218.2
[M-H]- 493.30815 214.6
[M+NH4]+ 512.34925 222.0
[M+K]+ 533.27859 210.8
[M+H-H2O]+ 477.31269 209.4
[M+HCOO]- 539.31363 213.9
[M+CH3COO]- 553.32928 234.5
[M+Na-2H]- 515.29010 212.8
[M]+ 494.31488 218.6
[M]- 494.31598 218.6
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

No patent data available for this compound.