CID 3052436

68771-78-8

Structural Information

Molecular Formula
C42H46N6O4
SMILES
CCCCC[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)CCCCC
InChI
InChI=1S/C42H44N6O4/c1-3-5-7-25-47-27-9-11-37(29-47)45-41(51)33-17-21-35(22-18-33)43-39(49)31-13-15-32(16-14-31)40(50)44-36-23-19-34(20-24-36)42(52)46-38-12-10-28-48(30-38)26-8-6-4-2/h9-24,27-30H,3-8,25-26H2,1-2H3,(H2-2,43,44,45,46,49,50,51,52)/p+2
InChIKey
QBHCTHALOLDHOM-UHFFFAOYSA-P
Compound name
1-N,4-N-bis[4-[(1-pentylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

698.35803 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.36531 276.0
[M+Na]+ 721.34725 271.0
[M-H]- 697.35075 285.9
[M+NH4]+ 716.39185 267.3
[M+K]+ 737.32119 253.8
[M+H-H2O]+ 681.35529 263.6
[M+HCOO]- 743.35623 290.4
[M+CH3COO]- 757.37188 272.6
[M+Na-2H]- 719.33270 277.8
[M]+ 698.35748 273.0
[M]- 698.35858 273.0
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.