CID 394038

Nsc697156

Structural Information

Molecular Formula
C26H28N6O8
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OCC2=NN=C(O2)CCCCCCCCC3=NN=C(O3)COC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C26H28N6O8/c33-31(34)19-9-13-21(14-10-19)37-17-25-29-27-23(39-25)7-5-3-1-2-4-6-8-24-28-30-26(40-24)18-38-22-15-11-20(12-16-22)32(35)36/h9-16H,1-8,17-18H2
InChIKey
FVDZEYSFVSMQKD-UHFFFAOYSA-N
Compound name
2-[(4-nitrophenoxy)methyl]-5-[8-[5-[(4-nitrophenoxy)methyl]-1,3,4-oxadiazol-2-yl]octyl]-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.19684 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.20412 230.3
[M+Na]+ 575.18606 230.5
[M-H]- 551.18956 239.6
[M+NH4]+ 570.23066 226.8
[M+K]+ 591.16000 220.3
[M+H-H2O]+ 535.19410 224.9
[M+HCOO]- 597.19504 249.1
[M+CH3COO]- 611.21069 236.2
[M+Na-2H]- 573.17151 236.3
[M]+ 552.19629 235.1
[M]- 552.19739 235.1
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.