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 260.7
[M+Na]+ 663.26902 258.1
[M-H]- 639.27252 271.7
[M+NH4]+ 658.31362 254.4
[M+K]+ 679.24296 240.8
[M+H-H2O]+ 623.27706 249.3
[M+HCOO]- 685.27800 276.7
[M+CH3COO]- 699.29365 260.9
[M+Na-2H]- 661.25447 264.3
[M]+ 640.27925 256.0
[M]- 640.28035 256.0
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.