CID 395649

Nsc700431

Structural Information

Molecular Formula
C26H30Cl2N6O2
SMILES
C1=CC(=CC=C1NCC2=NN=C(O2)CCCCCCCCC3=NN=C(O3)CNC4=CC=C(C=C4)Cl)Cl
InChI
InChI=1S/C26H30Cl2N6O2/c27-19-9-13-21(14-10-19)29-17-25-33-31-23(35-25)7-5-3-1-2-4-6-8-24-32-34-26(36-24)18-30-22-15-11-20(28)12-16-22/h9-16,29-30H,1-8,17-18H2
InChIKey
USJNAJVKQZGCKT-UHFFFAOYSA-N
Compound name
4-chloro-N-[[5-[8-[5-[(4-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]octyl]-1,3,4-oxadiazol-2-yl]methyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.1807 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.18798 227.7
[M+Na]+ 551.16992 234.4
[M-H]- 527.17342 235.4
[M+NH4]+ 546.21452 229.2
[M+K]+ 567.14386 227.3
[M+H-H2O]+ 511.17796 214.0
[M+HCOO]- 573.17890 238.0
[M+CH3COO]- 587.19455 233.8
[M+Na-2H]- 549.15537 226.3
[M]+ 528.18015 237.5
[M]- 528.18125 237.5
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.