CID 394036

Nsc697154

Structural Information

Molecular Formula
C26H30N4O4
SMILES
C1=CC=C(C=C1)OCC2=NN=C(O2)CCCCCCCCC3=NN=C(O3)COC4=CC=CC=C4
InChI
InChI=1S/C26H30N4O4/c1(3-11-17-23-27-29-25(33-23)19-31-21-13-7-5-8-14-21)2-4-12-18-24-28-30-26(34-24)20-32-22-15-9-6-10-16-22/h5-10,13-16H,1-4,11-12,17-20H2
InChIKey
GVGJLPSKXHDGIR-UHFFFAOYSA-N
Compound name
2-(phenoxymethyl)-5-[8-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]octyl]-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

462.2267 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.23398 208.8
[M+Na]+ 485.21592 214.5
[M-H]- 461.21942 217.3
[M+NH4]+ 480.26052 211.5
[M+K]+ 501.18986 210.9
[M+H-H2O]+ 445.22396 195.9
[M+HCOO]- 507.22490 227.6
[M+CH3COO]- 521.24055 216.7
[M+Na-2H]- 483.20137 209.1
[M]+ 462.22615 218.3
[M]- 462.22725 218.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.