CID 371148

Nsc645152

Structural Information

Molecular Formula
C44H32Cl2N4O4S2
SMILES
COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)SCC(=O)NC4=CC=CC=C4C5=CC=CC=C5NC(=O)CSC6=C7C=C(C=CC7=NC8=C6C=CC(=C8)Cl)OC
InChI
InChI=1S/C44H32Cl2N4O4S2/c1-53-27-13-17-37-33(21-27)43(31-15-11-25(45)19-39(31)47-37)55-23-41(51)49-35-9-5-3-7-29(35)30-8-4-6-10-36(30)50-42(52)24-56-44-32-16-12-26(46)20-40(32)48-38-18-14-28(54-2)22-34(38)44/h3-22H,23-24H2,1-2H3,(H,49,51)(H,50,52)
InChIKey
PYKZBIUZNLXPPS-UHFFFAOYSA-N
Compound name
2-(6-chloro-2-methoxyacridin-9-yl)sulfanyl-N-[2-[2-[[2-(6-chloro-2-methoxyacridin-9-yl)sulfanylacetyl]amino]phenyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

814.1242 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.13148 263.8
[M+Na]+ 837.11342 270.3
[M-H]- 813.11692 273.4
[M+NH4]+ 832.15802 260.1
[M+K]+ 853.08736 263.7
[M+H-H2O]+ 797.12146 251.1
[M+HCOO]- 859.12240 261.4
[M+CH3COO]- 873.13805 265.7
[M+Na-2H]- 835.09887 270.2
[M]+ 814.12365 277.3
[M]- 814.12475 277.3
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

No patent data available for this compound.