CID 371151

Nsc645154

Structural Information

Molecular Formula
C52H54N8O2S2
SMILES
CN(C)CCCSC1=C2C=CC(=CC2=NC3=CC=CC=C31)NCC(=O)NC4=CC=CC=C4C5=CC=CC=C5NC(=O)CNC6=CC7=NC8=CC=CC=C8C(=C7C=C6)SCCCN(C)C
InChI
InChI=1S/C52H54N8O2S2/c1-59(2)27-13-29-63-51-39-17-7-11-21-45(39)55-47-31-35(23-25-41(47)51)53-33-49(61)57-43-19-9-5-15-37(43)38-16-6-10-20-44(38)58-50(62)34-54-36-24-26-42-48(32-36)56-46-22-12-8-18-40(46)52(42)64-30-14-28-60(3)4/h5-12,15-26,31-32,53-54H,13-14,27-30,33-34H2,1-4H3,(H,57,61)(H,58,62)
InChIKey
DMDGSCDWIMXWOK-UHFFFAOYSA-N
Compound name
2-[[9-[3-(dimethylamino)propylsulfanyl]acridin-3-yl]amino]-N-[2-[2-[[2-[[9-[3-(dimethylamino)propylsulfanyl]acridin-3-yl]amino]acetyl]amino]phenyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

886.3811 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.38838 273.5
[M+Na]+ 909.37032 271.2
[M-H]- 885.37382 282.1
[M+NH4]+ 904.41492 264.4
[M+K]+ 925.34426 265.1
[M+H-H2O]+ 869.37836 258.4
[M+HCOO]- 931.37930 280.2
[M+CH3COO]- 945.39495 271.9
[M+Na-2H]- 907.35577 284.0
[M]+ 886.38055 280.8
[M]- 886.38165 280.8
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.