CID 21044650

163831-67-2

Structural Information

Molecular Formula
C45H49N9O
SMILES
CCN(CC[N+]1=CC=CC=C1)C2=CC(=C(C=C2)N=NC3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)N=NC5=C(C=C(C=C5)N(CC)CC[N+]6=CC=CC=C6)C)C
InChI
InChI=1S/C45H48N9O/c1-5-53(31-29-51-25-9-7-10-26-51)41-21-23-43(35(3)33-41)49-47-39-15-13-37(14-16-39)45(55)46-38-17-19-40(20-18-38)48-50-44-24-22-42(34-36(44)4)54(6-2)32-30-52-27-11-8-12-28-52/h7-28,33-34H,5-6,29-32H2,1-4H3/q+1/p+1
InChIKey
JTACVDIOVVUURN-UHFFFAOYSA-O
Compound name
4-[[4-[ethyl(2-pyridin-1-ium-1-ylethyl)amino]-2-methylphenyl]diazenyl]-N-[4-[[4-[ethyl(2-pyridin-1-ium-1-ylethyl)amino]-2-methylphenyl]diazenyl]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

731.406 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.41328 282.1
[M+Na]+ 754.39522 299.9
[M+NH4]+ 749.43982 288.3
[M+K]+ 770.36916 288.3
[M-H]- 730.39872 301.3
[M+Na-2H]- 752.38067 298.6
[M]+ 731.40545 290.7
[M]- 731.40655 290.7
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

patents stripe