CID 371156

Nsc645157

Structural Information

Molecular Formula
C42H32N6O2S2
SMILES
C1=CC=C2C(=C1)C(=C3C=CC(=CC3=N2)N)SCC(=O)NC4=CC=CC=C4C5=CC=CC=C5NC(=O)CSC6=C7C=CC(=CC7=NC8=CC=CC=C86)N
InChI
InChI=1S/C42H32N6O2S2/c43-25-17-19-31-37(21-25)45-35-15-7-3-11-29(35)41(31)51-23-39(49)47-33-13-5-1-9-27(33)28-10-2-6-14-34(28)48-40(50)24-52-42-30-12-4-8-16-36(30)46-38-22-26(44)18-20-32(38)42/h1-22H,23-24,43-44H2,(H,47,49)(H,48,50)
InChIKey
FLFZOHFFQPTMRT-UHFFFAOYSA-N
Compound name
2-(3-aminoacridin-9-yl)sulfanyl-N-[2-[2-[[2-(3-aminoacridin-9-yl)sulfanylacetyl]amino]phenyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

716.2028 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.21008 243.5
[M+Na]+ 739.19202 248.5
[M-H]- 715.19552 252.2
[M+NH4]+ 734.23662 240.6
[M+K]+ 755.16596 239.1
[M+H-H2O]+ 699.20006 230.9
[M+HCOO]- 761.20100 250.4
[M+CH3COO]- 775.21665 245.8
[M+Na-2H]- 737.17747 253.7
[M]+ 716.20225 246.6
[M]- 716.20335 246.6
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.