CID 3004325

Nsc645153

Structural Information

Molecular Formula
C42H32N6O2S2
SMILES
C1=CC=C2C(=C1)C(=S)C3=C(N2)C=C(C=C3)NCC(=O)NC4=CC=CC=C4C5=CC=CC=C5NC(=O)CNC6=CC7=C(C=C6)C(=S)C8=CC=CC=C8N7
InChI
InChI=1S/C42H32N6O2S2/c49-39(23-43-25-17-19-31-37(21-25)45-35-15-7-3-11-29(35)41(31)51)47-33-13-5-1-9-27(33)28-10-2-6-14-34(28)48-40(50)24-44-26-18-20-32-38(22-26)46-36-16-8-4-12-30(36)42(32)52/h1-22,43-44H,23-24H2,(H,45,51)(H,46,52)(H,47,49)(H,48,50)
InChIKey
DXDDVYZEVDLWNO-UHFFFAOYSA-N
Compound name
2-[(9-sulfanylidene-10H-acridin-3-yl)amino]-N-[2-[2-[[2-[(9-sulfanylidene-10H-acridin-3-yl)amino]acetyl]amino]phenyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

716.2028 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.21008 238.1
[M+Na]+ 739.19202 242.8
[M-H]- 715.19552 245.4
[M+NH4]+ 734.23662 234.5
[M+K]+ 755.16596 231.9
[M+H-H2O]+ 699.20006 226.5
[M+HCOO]- 761.20100 243.9
[M+CH3COO]- 775.21665 240.0
[M+Na-2H]- 737.17747 250.1
[M]+ 716.20225 239.0
[M]- 716.20335 239.0
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

patents stripe