CID 205717

Quinolinium, 6,6'-(terephthaloyldiimino)bis(1-(2-butoxyethyl)-, di-p-toluenesulfonate

Structural Information

Molecular Formula
C38H44N4O4
SMILES
CCCCOCC[N+]1=CC=CC2=C1C=CC(=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)CCOCCCC
InChI
InChI=1S/C38H42N4O4/c1-3-5-23-45-25-21-41-19-7-9-31-27-33(15-17-35(31)41)39-37(43)29-11-13-30(14-12-29)38(44)40-34-16-18-36-32(28-34)10-8-20-42(36)22-26-46-24-6-4-2/h7-20,27-28H,3-6,21-26H2,1-2H3/p+2
InChIKey
JMERGFLJVYHION-UHFFFAOYSA-P
Compound name
1-N,4-N-bis[1-(2-butoxyethyl)quinolin-1-ium-6-yl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.33624 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.34352 265.1
[M+Na]+ 643.32546 264.8
[M-H]- 619.32896 271.5
[M+NH4]+ 638.37006 263.0
[M+K]+ 659.29940 246.8
[M+H-H2O]+ 603.33350 253.8
[M+HCOO]- 665.33444 278.7
[M+CH3COO]- 679.35009 256.6
[M+Na-2H]- 641.31091 270.0
[M]+ 620.33569 268.4
[M]- 620.33679 268.4
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.