CID 6445076

Chembl3230711

Structural Information

Molecular Formula
C36H36N6O2
SMILES
CC[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)NC5=CC=[N+](C=C5)CC
InChI
InChI=1S/C36H34N6O2/c1-3-41-23-19-33(20-24-41)37-29-10-14-31(15-11-29)39-35(43)18-7-27-5-8-28(9-6-27)36(44)40-32-16-12-30(13-17-32)38-34-21-25-42(4-2)26-22-34/h5-26H,3-4H2,1-2H3,(H2,39,40,43,44)/p+2/b18-7+
InChIKey
FTVMFHSIQSSASU-CNHKJKLMSA-P
Compound name
4-[(E)-3-[4-[(1-ethylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

584.29 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.29728 246.4
[M+Na]+ 607.27922 264.3
[M+NH4]+ 602.32382 252.6
[M+K]+ 623.25316 254.9
[M-H]- 583.28272 260.5
[M+Na-2H]- 605.26467 260.2
[M]+ 584.28945 253.5
[M]- 584.29055 253.5
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.