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 249.5
[M+Na]+ 607.27922 248.7
[M-H]- 583.28272 260.6
[M+NH4]+ 602.32382 246.0
[M+K]+ 623.25316 229.3
[M+H-H2O]+ 567.28726 238.2
[M+HCOO]- 629.28820 267.6
[M+CH3COO]- 643.30385 252.7
[M+Na-2H]- 605.26467 255.2
[M]+ 584.28945 244.5
[M]- 584.29055 244.5
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.