CID 4072365

Ethidium homodimer-1

Structural Information

Molecular Formula
C46H48N8
SMILES
C1=CC=C(C=C1)C2=C3C=C(C=CC3=C4C=CC(=CC4=[N+]2CCCNCCNCCC[N+]5=C6C=C(C=CC6=C7C=CC(=CC7=C5C8=CC=CC=C8)N)N)N)N
InChI
InChI=1S/C46H46N8/c47-33-13-17-37-39-19-15-35(49)29-43(39)53(45(41(37)27-33)31-9-3-1-4-10-31)25-7-21-51-23-24-52-22-8-26-54-44-30-36(50)16-20-40(44)38-18-14-34(48)28-42(38)46(54)32-11-5-2-6-12-32/h1-6,9-20,27-30,49-52H,7-8,21-26,47-48H2/p+2
InChIKey
CTTVIEYMZPRCCH-UHFFFAOYSA-P
Compound name
5-[3-[2-[3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propylamino]ethylamino]propyl]-6-phenylphenanthridin-5-ium-3,8-diamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

91
References

6771
Patents

712.4002 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.40748 263.5
[M+Na]+ 735.38942 264.7
[M-H]- 711.39292 272.6
[M+NH4]+ 730.43402 258.5
[M+K]+ 751.36336 244.8
[M+H-H2O]+ 695.39746 250.6
[M+HCOO]- 757.39840 277.1
[M+CH3COO]- 771.41405 263.3
[M+Na-2H]- 733.37487 273.2
[M]+ 712.39965 260.5
[M]- 712.40075 260.5
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.