CID 209030

19083-81-9

Structural Information

Molecular Formula
C38H38N6O6
SMILES
CC[N+]1=CC=CC(=C1)NC(=O)C2=CC(=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=C(C=C(C=C4)C(=O)NC5=C[N+](=CC=C5)CC)OC)OC
InChI
InChI=1S/C38H36N6O6/c1-5-43-19-7-9-29(23-43)39-37(47)27-15-17-31(33(21-27)49-3)41-35(45)25-11-13-26(14-12-25)36(46)42-32-18-16-28(22-34(32)50-4)38(48)40-30-10-8-20-44(6-2)24-30/h7-24H,5-6H2,1-4H3,(H2-2,39,40,41,42,45,46,47,48)/p+2
InChIKey
BKARLELMTCALHT-UHFFFAOYSA-P
Compound name
1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]-2-methoxyphenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

674.2853 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.29258 267.6
[M+Na]+ 697.27452 265.3
[M-H]- 673.27802 279.3
[M+NH4]+ 692.31912 260.1
[M+K]+ 713.24846 250.9
[M+H-H2O]+ 657.28256 255.7
[M+HCOO]- 719.28350 283.5
[M+CH3COO]- 733.29915 268.9
[M+Na-2H]- 695.25997 270.5
[M]+ 674.28475 266.7
[M]- 674.28585 266.7
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.