CID 3034958

Dtxsid40888804

Structural Information

Molecular Formula
C39H45N7O5
SMILES
CC1=CC(=C(C=C1N=NC2=C(N=C(C(=C2C)C#N)CCOC)CCOC)C)N=NC3=CC=C(C=C3)C(=O)NCCCOCCOC4=CC=CC=C4
InChI
InChI=1S/C39H45N7O5/c1-27-25-37(45-46-38-29(3)33(26-40)34(16-20-48-4)42-35(38)17-21-49-5)28(2)24-36(27)44-43-31-14-12-30(13-15-31)39(47)41-18-9-19-50-22-23-51-32-10-7-6-8-11-32/h6-8,10-15,24-25H,9,16-23H2,1-5H3,(H,41,47)
InChIKey
JLBSDTHSRBKTBD-UHFFFAOYSA-N
Compound name
4-[[4-[[5-cyano-2,6-bis(2-methoxyethyl)-4-methylpyridin-3-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-N-[3-(2-phenoxyethoxy)propyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

691.3482 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.35548 273.3
[M+Na]+ 714.33742 276.2
[M-H]- 690.34092 283.3
[M+NH4]+ 709.38202 270.2
[M+K]+ 730.31136 271.4
[M+H-H2O]+ 674.34546 249.9
[M+HCOO]- 736.34640 294.8
[M+CH3COO]- 750.36205 300.1
[M+Na-2H]- 712.32287 270.2
[M]+ 691.34765 277.9
[M]- 691.34875 277.9
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.