CID 364063

Nsc629703

Structural Information

Molecular Formula
C44H34N4O4S2
SMILES
COC1=CC=CC2=C(C3=CC=CC=C3N=C21)SCC(=O)NC4=CC=CC=C4C5=CC=CC=C5NC(=O)CSC6=C7C=CC=C(C7=NC8=CC=CC=C86)OC
InChI
InChI=1S/C44H34N4O4S2/c1-51-37-23-11-17-31-41(37)47-35-21-9-5-15-29(35)43(31)53-25-39(49)45-33-19-7-3-13-27(33)28-14-4-8-20-34(28)46-40(50)26-54-44-30-16-6-10-22-36(30)48-42-32(44)18-12-24-38(42)52-2/h3-24H,25-26H2,1-2H3,(H,45,49)(H,46,50)
InChIKey
ULLCQWOVPRVLAE-UHFFFAOYSA-N
Compound name
2-(4-methoxyacridin-9-yl)sulfanyl-N-[2-[2-[[2-(4-methoxyacridin-9-yl)sulfanylacetyl]amino]phenyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

746.20215 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.20943 260.7
[M+Na]+ 769.19137 264.9
[M-H]- 745.19487 270.0
[M+NH4]+ 764.23597 256.9
[M+K]+ 785.16531 257.2
[M+H-H2O]+ 729.19941 246.1
[M+HCOO]- 791.20035 266.0
[M+CH3COO]- 805.21600 262.3
[M+Na-2H]- 767.17682 268.3
[M]+ 746.20160 268.0
[M]- 746.20270 268.0
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.