CID 3085960

73398-97-7

Structural Information

Molecular Formula
C46H61N9O5
SMILES
CC1=CC(=C(C=C1N=NC2=C(N=C(C(=C2C)C#N)NCCCOC)NCCCCCCCCOC)C)N=NC3=CC=C(C=C3)C(=O)NCCCOCCOC4=CC=CC=C4
InChI
InChI=1S/C46H61N9O5/c1-34-32-42(54-55-43-36(3)40(33-47)44(48-24-15-27-58-5)51-45(43)49-23-13-8-6-7-9-14-26-57-4)35(2)31-41(34)53-52-38-21-19-37(20-22-38)46(56)50-25-16-28-59-29-30-60-39-17-11-10-12-18-39/h10-12,17-22,31-32H,6-9,13-16,23-30H2,1-5H3,(H,50,56)(H2,48,49,51)
InChIKey
ADJJQYRLSGNPNR-UHFFFAOYSA-N
Compound name
4-[[4-[[5-cyano-2-(8-methoxyoctylamino)-6-(3-methoxypropylamino)-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

819.47955 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 820.48683 295.7
[M+Na]+ 842.46877 293.7
[M-H]- 818.47227 303.9
[M+NH4]+ 837.51337 287.4
[M+K]+ 858.44271 289.7
[M+H-H2O]+ 802.47681 271.3
[M+HCOO]- 864.47775 316.5
[M+CH3COO]- 878.49340 324.5
[M+Na-2H]- 840.45422 292.1
[M]+ 819.47900 300.7
[M]- 819.48010 300.7
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.