CID 205713

Quinolinium, 6,6'-(terephthaloyldiimino)bis(1-pentyl, di-p-toluenesulfonate

Structural Information

Molecular Formula
C36H40N4O2
SMILES
CCCCC[N+]1=CC=CC2=C1C=CC(=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)CCCCC
InChI
InChI=1S/C36H38N4O2/c1-3-5-7-21-39-23-9-11-29-25-31(17-19-33(29)39)37-35(41)27-13-15-28(16-14-27)36(42)38-32-18-20-34-30(26-32)12-10-24-40(34)22-8-6-4-2/h9-20,23-26H,3-8,21-22H2,1-2H3/p+2
InChIKey
XKOWIJRHRPJPRW-UHFFFAOYSA-P
Compound name
1-N,4-N-bis(1-pentylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

560.3151 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.32238 251.6
[M+Na]+ 583.30432 253.1
[M-H]- 559.30782 258.5
[M+NH4]+ 578.34892 252.3
[M+K]+ 599.27826 233.6
[M+H-H2O]+ 543.31236 241.3
[M+HCOO]- 605.31330 265.8
[M+CH3COO]- 619.32895 247.4
[M+Na-2H]- 581.28977 256.9
[M]+ 560.31455 252.1
[M]- 560.31565 252.1
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.