CID 395657

Nsc700439

Structural Information

Molecular Formula
C40H38N8S2
SMILES
C1=CC=C(C=C1)C2=C(SC3=NN=C(N3N2)CCCCCCCCC4=NN=C5N4NC(=C(S5)C6=CC=CC=C6)C7=CC=CC=C7)C8=CC=CC=C8
InChI
InChI=1S/C40H38N8S2/c1(3-17-27-33-41-43-39-47(33)45-35(29-19-9-5-10-20-29)37(49-39)31-23-13-7-14-24-31)2-4-18-28-34-42-44-40-48(34)46-36(30-21-11-6-12-22-30)38(50-40)32-25-15-8-16-26-32/h5-16,19-26,45-46H,1-4,17-18,27-28H2
InChIKey
WEEBVKKSQDDMNU-UHFFFAOYSA-N
Compound name
3-[8-(6,7-diphenyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)octyl]-6,7-diphenyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

694.2661 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.27338 239.6
[M+Na]+ 717.25532 247.6
[M-H]- 693.25882 247.1
[M+NH4]+ 712.29992 233.6
[M+K]+ 733.22926 233.2
[M+H-H2O]+ 677.26336 228.6
[M+HCOO]- 739.26430 239.2
[M+CH3COO]- 753.27995 241.5
[M+Na-2H]- 715.24077 236.2
[M]+ 694.26555 240.5
[M]- 694.26665 240.5
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.