CID 395659

Nsc700441

Structural Information

Molecular Formula
C26H28N10S2
SMILES
C1=CC=C(C=C1)NC2=NN3C(=NN=C3S2)CCCCCCCCC4=NN=C5N4N=C(S5)NC6=CC=CC=C6
InChI
InChI=1S/C26H28N10S2/c1(3-11-17-21-29-31-25-35(21)33-23(37-25)27-19-13-7-5-8-14-19)2-4-12-18-22-30-32-26-36(22)34-24(38-26)28-20-15-9-6-10-16-20/h5-10,13-16H,1-4,11-12,17-18H2,(H,27,33)(H,28,34)
InChIKey
VFXGYUCKBRMGPJ-UHFFFAOYSA-N
Compound name
3-[8-(6-anilino-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)octyl]-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.194 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.20128 206.6
[M+Na]+ 567.18322 220.5
[M-H]- 543.18672 216.6
[M+NH4]+ 562.22782 213.0
[M+K]+ 583.15716 212.7
[M+H-H2O]+ 527.19126 200.4
[M+HCOO]- 589.19220 220.8
[M+CH3COO]- 603.20785 215.7
[M+Na-2H]- 565.16867 205.5
[M]+ 544.19345 218.8
[M]- 544.19455 218.8
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.