CID 5474878

20302-25-4

Structural Information

Molecular Formula
C36H34N4O2
SMILES
CC[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)CC
InChI
InChI=1S/C36H32N4O2/c1-3-39-23-5-7-31(25-39)28-14-18-33(19-15-28)37-35(41)22-11-27-9-12-30(13-10-27)36(42)38-34-20-16-29(17-21-34)32-8-6-24-40(4-2)26-32/h5-26H,3-4H2,1-2H3/p+2/b22-11+
InChIKey
AUKIMBUUAIDRQY-SSDVNMTOSA-P
Compound name
4-[(E)-3-[4-(1-ethylpyridin-1-ium-3-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(1-ethylpyridin-1-ium-3-yl)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.2682 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.27548 251.2
[M+Na]+ 577.25742 252.2
[M-H]- 553.26092 262.4
[M+NH4]+ 572.30202 249.4
[M+K]+ 593.23136 232.2
[M+H-H2O]+ 537.26546 239.9
[M+HCOO]- 599.26640 267.1
[M+CH3COO]- 613.28205 243.1
[M+Na-2H]- 575.24287 254.1
[M]+ 554.26765 247.0
[M]- 554.26875 247.0
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.