CID 205721

Quinolinium, 6,6'-((2-aminoterephthaloyl)diimino)bis(1-butyl-, di-p-toluenesulfonate

Structural Information

Molecular Formula
C34H37N5O2
SMILES
CCCC[N+]1=CC=CC2=C1C=CC(=C2)NC(=O)C3=CC(=C(C=C3)C(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)CCCC)N
InChI
InChI=1S/C34H35N5O2/c1-3-5-17-38-19-7-9-24-21-27(12-15-31(24)38)36-33(40)26-11-14-29(30(35)23-26)34(41)37-28-13-16-32-25(22-28)10-8-20-39(32)18-6-4-2/h7-16,19-23H,3-6,17-18H2,1-2H3,(H2-2,35,36,37,40,41)/p+2
InChIKey
HFVFQWSJVUYQAI-UHFFFAOYSA-P
Compound name
2-amino-1-N,4-N-bis(1-butylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

547.29474 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.30202 244.0
[M+Na]+ 570.28396 246.5
[M-H]- 546.28746 251.3
[M+NH4]+ 565.32856 245.1
[M+K]+ 586.25790 227.5
[M+H-H2O]+ 530.29200 234.5
[M+HCOO]- 592.29294 259.4
[M+CH3COO]- 606.30859 247.5
[M+Na-2H]- 568.26941 250.0
[M]+ 547.29419 243.2
[M]- 547.29529 243.2
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.