CID 395666

Nsc700448

Structural Information

Molecular Formula
C26H26N8O2S2
SMILES
C1=CC(=CC=C1C2=NN3C(=NN=C3S2)CCCCCCCCC4=NN=C5N4N=C(S5)C6=CC=C(C=C6)O)O
InChI
InChI=1S/C26H26N8O2S2/c35-19-13-9-17(10-14-19)23-31-33-21(27-29-25(33)37-23)7-5-3-1-2-4-6-8-22-28-30-26-34(22)32-24(38-26)18-11-15-20(36)16-12-18/h9-16,35-36H,1-8H2
InChIKey
AQGMQVSZDGRING-UHFFFAOYSA-N
Compound name
4-[3-[8-[6-(4-hydroxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]octyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.162 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.16928 214.4
[M+Na]+ 569.15122 229.5
[M-H]- 545.15472 222.8
[M+NH4]+ 564.19582 220.2
[M+K]+ 585.12516 221.8
[M+H-H2O]+ 529.15926 209.9
[M+HCOO]- 591.16020 224.1
[M+CH3COO]- 605.17585 223.0
[M+Na-2H]- 567.13667 208.4
[M]+ 546.16145 227.5
[M]- 546.16255 227.5
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.