CID 371153

Nsc645155

Structural Information

Molecular Formula
C54H58N8O2S2
SMILES
CCN(CC)CCSC1=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)SCCN(CC)CC
InChI
InChI=1S/C54H58N8O2S2/c1-5-61(6-2)29-31-65-53-41-19-11-15-23-47(41)57-49-33-37(25-27-43(49)53)55-35-51(63)59-45-21-13-9-17-39(45)40-18-10-14-22-46(40)60-52(64)36-56-38-26-28-44-50(34-38)58-48-24-16-12-20-42(48)54(44)66-32-30-62(7-3)8-4/h9-28,33-34,55-56H,5-8,29-32,35-36H2,1-4H3,(H,59,63)(H,60,64)
InChIKey
MGMMTXISMOFAAL-UHFFFAOYSA-N
Compound name
2-[[9-[2-(diethylamino)ethylsulfanyl]acridin-3-yl]amino]-N-[2-[2-[[2-[[9-[2-(diethylamino)ethylsulfanyl]acridin-3-yl]amino]acetyl]amino]phenyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

914.4124 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 915.41968 279.1
[M+Na]+ 937.40162 275.8
[M-H]- 913.40512 287.1
[M+NH4]+ 932.44622 268.8
[M+K]+ 953.37556 269.6
[M+H-H2O]+ 897.40966 263.6
[M+HCOO]- 959.41060 285.1
[M+CH3COO]- 973.42625 276.7
[M+Na-2H]- 935.38707 289.0
[M]+ 914.41185 286.6
[M]- 914.41295 286.6
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.