CID 169439210

2,2'-((6,6'-(2,4-di(pyridin-2-yl)cyclobutane-1,3-diyl)bis(1h-indazole-6,3-diyl))bis(sulfanediyl))bis(n-methylbenzamide)

Structural Information

Molecular Formula
C44H36N8O2S2
SMILES
CNC(=O)C1=CC=CC=C1SC2=NNC3=C2C=CC(=C3)C4C(C(C4C5=CC=CC=N5)C6=CC7=C(C=C6)C(=NN7)SC8=CC=CC=C8C(=O)NC)C9=CC=CC=N9
InChI
InChI=1S/C44H36N8O2S2/c1-45-41(53)29-11-3-5-15-35(29)55-43-27-19-17-25(23-33(27)49-51-43)37-39(31-13-7-9-21-47-31)38(40(37)32-14-8-10-22-48-32)26-18-20-28-34(24-26)50-52-44(28)56-36-16-6-4-12-30(36)42(54)46-2/h3-24,37-40H,1-2H3,(H,45,53)(H,46,54)(H,49,51)(H,50,52)
InChIKey
AMFHQHPHCWAIPO-UHFFFAOYSA-N
Compound name
N-methyl-2-[[6-[3-[3-[2-(methylcarbamoyl)phenyl]sulfanyl-1H-indazol-6-yl]-2,4-dipyridin-2-ylcyclobutyl]-1H-indazol-3-yl]sulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

772.24023 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.24751 255.1
[M+Na]+ 795.22945 258.8
[M-H]- 771.23295 266.6
[M+NH4]+ 790.27405 241.9
[M+K]+ 811.20339 251.8
[M+H-H2O]+ 755.23749 238.4
[M+HCOO]- 817.23843 257.2
[M+CH3COO]- 831.25408 255.7
[M+Na-2H]- 793.21490 252.7
[M]+ 772.23968 264.7
[M]- 772.24078 264.7
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.