CID 6440959

Sn 6631

Structural Information

Molecular Formula
C36H32N6O4
SMILES
C[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)C
InChI
InChI=1S/C36H30N6O4/c1-41-21-3-5-31(23-41)39-35(45)27-12-16-29(17-13-27)37-33(43)20-9-25-7-10-26(11-8-25)34(44)38-30-18-14-28(15-19-30)36(46)40-32-6-4-22-42(2)24-32/h3-24H,1-2H3,(H2-2,37,38,39,40,43,44,45,46)/p+2/b20-9+
InChIKey
VSGQNSWRADKEQJ-AWQFTUOYSA-P
Compound name
4-[(E)-3-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]anilino]-3-oxoprop-1-enyl]-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

612.2485 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.25578 252.9
[M+Na]+ 635.23772 251.2
[M-H]- 611.24122 264.3
[M+NH4]+ 630.28232 247.7
[M+K]+ 651.21166 234.1
[M+H-H2O]+ 595.24576 241.9
[M+HCOO]- 657.24670 269.6
[M+CH3COO]- 671.26235 255.5
[M+Na-2H]- 633.22317 257.3
[M]+ 612.24795 247.7
[M]- 612.24905 247.7
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.