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 245.0
[M+Na]+ 605.26357 263.0
[M+NH4]+ 600.30817 251.1
[M+K]+ 621.23751 253.6
[M-H]- 581.26707 259.0
[M+Na-2H]- 603.24902 258.8
[M]+ 582.27380 252.1
[M]- 582.27490 252.1
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.