CID 210133

Dtxsid50175196

Structural Information

Molecular Formula
C36H34N6O4
SMILES
CC[N+]1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C3=CC(=CC=C3)C(=O)NC4=CC=C(C=C4)C(=O)NC5=C[N+](=CC=C5)CC
InChI
InChI=1S/C36H32N6O4/c1-3-41-20-6-10-31(23-41)39-33(43)25-12-16-29(17-13-25)37-35(45)27-8-5-9-28(22-27)36(46)38-30-18-14-26(15-19-30)34(44)40-32-11-7-21-42(4-2)24-32/h5-24H,3-4H2,1-2H3,(H2-2,37,38,39,40,43,44,45,46)/p+2
InChIKey
MOYVNNPVGPESAP-UHFFFAOYSA-P
Compound name
1-N,3-N-bis[4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

614.26416 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.27144 247.3
[M+Na]+ 637.25338 263.4
[M+NH4]+ 632.29798 251.9
[M+K]+ 653.22732 256.9
[M-H]- 613.25688 260.0
[M+Na-2H]- 635.23883 259.9
[M]+ 614.26361 253.5
[M]- 614.26471 253.5
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

patents stripe