CID 427949

Nsc226510

Structural Information

Molecular Formula
C54H76Cl2N6O2
SMILES
C[N+](C)(CCCCCCCCCCCCCCCC[N+](C)(C)CCCNC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC)CCCNC4=C5C=C(C=CC5=NC6=C4C=CC(=C6)Cl)OC
InChI
InChI=1S/C54H76Cl2N6O2/c1-61(2,35-21-31-57-53-45-27-23-41(55)37-51(45)59-49-29-25-43(63-5)39-47(49)53)33-19-17-15-13-11-9-7-8-10-12-14-16-18-20-34-62(3,4)36-22-32-58-54-46-28-24-42(56)38-52(46)60-50-30-26-44(64-6)40-48(50)54/h23-30,37-40H,7-22,31-36H2,1-6H3,(H,57,59)(H,58,60)/q+2
InChIKey
SOSRTZNWDFUFER-UHFFFAOYSA-N
Compound name
3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl-[16-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl-dimethylazaniumyl]hexadecyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

910.5407 Da
Monoisotopic Mass

15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 911.54798 332.9
[M+Na]+ 933.52992 329.6
[M-H]- 909.53342 335.9
[M+NH4]+ 928.57452 324.7
[M+K]+ 949.50386 310.6
[M+H-H2O]+ 893.53796 319.1
[M+HCOO]- 955.53890 332.9
[M+CH3COO]- 969.55455 315.4
[M+Na-2H]- 931.51537 337.3
[M]+ 910.54015 346.7
[M]- 910.54125 346.7
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.