CID 9588713

Brn 4899438

Structural Information

Molecular Formula
C40H33N7O2S
SMILES
C1CN(CCN1CN2C3=CC=CC=C3/C(=N\C4=NC(=C(S4)N=NC5=CC=C(C=C5)OC6=CC=CC=C6)C7=CC=CC=C7)/C2=O)C8=CC=CC=C8
InChI
InChI=1S/C40H33N7O2S/c48-39-37(34-18-10-11-19-35(34)47(39)28-45-24-26-46(27-25-45)31-14-6-2-7-15-31)42-40-41-36(29-12-4-1-5-13-29)38(50-40)44-43-30-20-22-33(23-21-30)49-32-16-8-3-9-17-32/h1-23H,24-28H2/b42-37+,44-43?
InChIKey
CWOBKFBNNIAQLB-BDOMXNNOSA-N
Compound name
(3E)-3-[[5-[(4-phenoxyphenyl)diazenyl]-4-phenyl-1,3-thiazol-2-yl]imino]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

675.24164 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.24892 251.5
[M+Na]+ 698.23086 255.2
[M-H]- 674.23436 270.4
[M+NH4]+ 693.27546 249.5
[M+K]+ 714.20480 246.3
[M+H-H2O]+ 658.23890 235.6
[M+HCOO]- 720.23984 266.2
[M+CH3COO]- 734.25549 255.4
[M+Na-2H]- 696.21631 248.5
[M]+ 675.24109 251.0
[M]- 675.24219 251.0
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.