CID 9831373

Bicappa

Structural Information

Molecular Formula
C38H40Cl2N6O2
SMILES
COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCCN4CCN(CC4)CCCNC5=C6C=C(C=CC6=NC7=C5C=CC(=C7)Cl)OC
InChI
InChI=1S/C38H40Cl2N6O2/c1-47-27-7-11-33-31(23-27)37(29-9-5-25(39)21-35(29)43-33)41-13-3-15-45-17-19-46(20-18-45)16-4-14-42-38-30-10-6-26(40)22-36(30)44-34-12-8-28(48-2)24-32(34)38/h5-12,21-24H,3-4,13-20H2,1-2H3,(H,41,43)(H,42,44)
InChIKey
GUTKNTSGEOMFPZ-UHFFFAOYSA-N
Compound name
6-chloro-N-[3-[4-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]piperazin-1-yl]propyl]-2-methoxyacridin-9-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

14
Patents

682.259 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.26628 273.8
[M+Na]+ 705.24822 294.0
[M+NH4]+ 700.29282 280.8
[M+K]+ 721.22216 278.8
[M-H]- 681.25172 282.9
[M+Na-2H]- 703.23367 280.4
[M]+ 682.25845 280.3
[M]- 682.25955 280.3
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