CID 208991

Chembl3230684

Structural Information

Molecular Formula
C39H40N6O5
SMILES
CCC[N+]1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C3=CC(=C(C=C3)C(=O)NC4=CC=C(C=C4)C(=O)NC5=C[N+](=CC=C5)CCC)OC
InChI
InChI=1S/C39H38N6O5/c1-4-20-44-22-6-8-32(25-44)42-36(46)27-10-15-30(16-11-27)40-38(48)29-14-19-34(35(24-29)50-3)39(49)41-31-17-12-28(13-18-31)37(47)43-33-9-7-23-45(26-33)21-5-2/h6-19,22-26H,4-5,20-21H2,1-3H3,(H2-2,40,41,42,43,46,47,48,49)/p+2
InChIKey
ULNWWQXSACLZNJ-UHFFFAOYSA-P
Compound name
2-methoxy-1-N,4-N-bis[4-[(1-propylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

672.306 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.31328 268.1
[M+Na]+ 695.29522 265.0
[M-H]- 671.29872 279.1
[M+NH4]+ 690.33982 260.6
[M+K]+ 711.26916 249.2
[M+H-H2O]+ 655.30326 256.2
[M+HCOO]- 717.30420 283.6
[M+CH3COO]- 731.31985 268.1
[M+Na-2H]- 693.28067 270.9
[M]+ 672.30545 265.9
[M]- 672.30655 265.9
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.