CID 204656

16760-23-9

Structural Information

Molecular Formula
C39H40N6O4
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)C
InChI
InChI=1S/C39H38N6O4/c1-4-20-44-22-6-8-33(25-44)42-36(46)28-10-15-31(16-11-28)40-38(48)30-14-19-35(27(3)24-30)39(49)41-32-17-12-29(13-18-32)37(47)43-34-9-7-23-45(26-34)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
SGNLEZSFRAXUTG-UHFFFAOYSA-P
Compound name
2-methyl-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

656.3111 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.31838 266.2
[M+Na]+ 679.30032 263.5
[M-H]- 655.30382 277.3
[M+NH4]+ 674.34492 259.5
[M+K]+ 695.27426 246.8
[M+H-H2O]+ 639.30836 254.6
[M+HCOO]- 701.30930 281.6
[M+CH3COO]- 715.32495 266.1
[M+Na-2H]- 677.28577 268.6
[M]+ 656.31055 262.9
[M]- 656.31165 262.9
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.