CID 3058585

Ditercalinium chloride hcl

Structural Information

Molecular Formula
C46H50N6O2
SMILES
COC1=CC2=C3C4C=[N+](C=CC4=CC=C3N=C2C=C1)CCN5CCC(CC5)C6CCN(CC6)CC[N+]7=CCC8=CC=C9C(=C1C=C(C=CC1=N9)OC)C8=C7
InChI
InChI=1S/C46H50N6O2/c1-53-35-5-9-41-37(27-35)45-39-29-51(21-15-33(39)3-7-43(45)47-41)25-23-49-17-11-31(12-18-49)32-13-19-50(20-14-32)24-26-52-22-16-34-4-8-44-46(40(34)30-52)38-28-36(54-2)6-10-42(38)48-44/h3-10,15,21-22,27-32,39H,11-14,16-20,23-26H2,1-2H3/q+2
InChIKey
JXHGMLTUMQAOEG-UHFFFAOYSA-N
Compound name
10-methoxy-2-[2-[4-[1-[2-(10-methoxy-11cH-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-4H-pyrido[4,3-c]carbazol-2-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

718.39954 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.40682 275.1
[M+Na]+ 741.38876 275.8
[M-H]- 717.39226 282.8
[M+NH4]+ 736.43336 270.5
[M+K]+ 757.36270 255.2
[M+H-H2O]+ 701.39680 258.4
[M+HCOO]- 763.39774 274.3
[M+CH3COO]- 777.41339 272.9
[M+Na-2H]- 739.37421 272.2
[M]+ 718.39899 272.0
[M]- 718.40009 272.0
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.