CID 6445024

19060-40-3

Structural Information

Molecular Formula
C38H38N4O2
SMILES
CCC[N+]1=CC=CC(=C1)C2=CC=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=C[N+](=CC=C5)CCC
InChI
InChI=1S/C38H36N4O2/c1-3-23-41-25-5-7-33(27-41)30-14-18-35(19-15-30)39-37(43)22-11-29-9-12-32(13-10-29)38(44)40-36-20-16-31(17-21-36)34-8-6-26-42(28-34)24-4-2/h5-22,25-28H,3-4,23-24H2,1-2H3/p+2/b22-11+
InChIKey
YPQUGWHMVQNMJC-SSDVNMTOSA-P
Compound name
4-[(E)-3-oxo-3-[4-(1-propylpyridin-1-ium-3-yl)anilino]prop-1-enyl]-N-[4-(1-propylpyridin-1-ium-3-yl)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.2995 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.30678 259.5
[M+Na]+ 605.28872 259.4
[M-H]- 581.29222 270.2
[M+NH4]+ 600.33332 256.5
[M+K]+ 621.26266 239.1
[M+H-H2O]+ 565.29676 247.7
[M+HCOO]- 627.29770 274.6
[M+CH3COO]- 641.31335 248.5
[M+Na-2H]- 603.27417 261.3
[M]+ 582.29895 255.7
[M]- 582.30005 255.7
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.