CID 6440964

Sn 6752

Structural Information

Molecular Formula
C36H34N6O2
SMILES
C[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)/C=C/C(=O)NC4=CC=C(C=C4)NC5=C[N+](=CC=C5)C
InChI
InChI=1S/C36H32N6O2/c1-41-24-21-33(22-25-41)37-29-11-15-31(16-12-29)39-35(43)19-9-27-5-7-28(8-6-27)10-20-36(44)40-32-17-13-30(14-18-32)38-34-4-3-23-42(2)26-34/h3-26H,1-2H3,(H2-,38,39,40,43,44)/p+2
InChIKey
JQPHTXXLNGPHIJ-UHFFFAOYSA-P
Compound name
(E)-3-[4-[(E)-3-[4-[(1-methylpyridin-1-ium-3-yl)amino]anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.27435 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.28163 249.7
[M+Na]+ 605.26357 249.2
[M-H]- 581.26707 260.8
[M+NH4]+ 600.30817 246.3
[M+K]+ 621.23751 229.3
[M+H-H2O]+ 565.27161 238.5
[M+HCOO]- 627.27255 267.9
[M+CH3COO]- 641.28820 251.4
[M+Na-2H]- 603.24902 255.3
[M]+ 582.27380 244.0
[M]- 582.27490 244.0
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.