CID 395650

Nsc700432

Structural Information

Molecular Formula
C28H36N6O4
SMILES
COC1=CC=CC=C1NCC2=NN=C(O2)CCCCCCCCC3=NN=C(O3)CNC4=CC=CC=C4OC
InChI
InChI=1S/C28H36N6O4/c1-35-23-15-11-9-13-21(23)29-19-27-33-31-25(37-27)17-7-5-3-4-6-8-18-26-32-34-28(38-26)20-30-22-14-10-12-16-24(22)36-2/h9-16,29-30H,3-8,17-20H2,1-2H3
InChIKey
ZTRUAXWELXCHHI-UHFFFAOYSA-N
Compound name
2-methoxy-N-[[5-[8-[5-[(2-methoxyanilino)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

520.2798 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.28708 224.4
[M+Na]+ 543.26902 228.8
[M-H]- 519.27252 233.6
[M+NH4]+ 538.31362 224.6
[M+K]+ 559.24296 224.9
[M+H-H2O]+ 503.27706 211.0
[M+HCOO]- 565.27800 244.6
[M+CH3COO]- 579.29365 248.0
[M+Na-2H]- 541.25447 224.5
[M]+ 520.27925 234.3
[M]- 520.28035 234.3
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.