CID 6445026

19060-43-6

Structural Information

Molecular Formula
C38H36N6O4
SMILES
CC[N+]1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C(=O)NC5=C[N+](=CC=C5)CC
InChI
InChI=1S/C38H34N6O4/c1-3-43-23-5-7-33(25-43)41-37(47)29-14-18-31(19-15-29)39-35(45)22-11-27-9-12-28(13-10-27)36(46)40-32-20-16-30(17-21-32)38(48)42-34-8-6-24-44(4-2)26-34/h5-26H,3-4H2,1-2H3,(H2-2,39,40,41,42,45,46,47,48)/p+2/b22-11+
InChIKey
APCRITUSMCUJIW-SSDVNMTOSA-P
Compound name
4-[(E)-3-[4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]anilino]-3-oxoprop-1-enyl]-N-[4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

640.2798 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.28708 254.1
[M+Na]+ 663.26902 269.9
[M+NH4]+ 658.31362 258.2
[M+K]+ 679.24296 262.9
[M-H]- 639.27252 266.5
[M+Na-2H]- 661.25447 266.2
[M]+ 640.27925 260.2
[M]- 640.28035 260.2
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.