CID 205719

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

Structural Information

Molecular Formula
C30H29N5O2
SMILES
CC[N+]1=CC=CC2=C1C=CC(=C2)NC(=O)C3=CC(=C(C=C3)C(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)CC)N
InChI
InChI=1S/C30H27N5O2/c1-3-34-15-5-7-20-17-23(10-13-27(20)34)32-29(36)22-9-12-25(26(31)19-22)30(37)33-24-11-14-28-21(18-24)8-6-16-35(28)4-2/h5-19H,3-4H2,1-2H3,(H2-2,31,32,33,36,37)/p+2
InChIKey
UYMUEJFLHWXSAP-UHFFFAOYSA-P
Compound name
2-amino-1-N,4-N-bis(1-ethylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

491.23212 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.239396 226.8
[M+Na]+ 514.221338 231.3
[M-H]- 490.224844 235.1
[M+NH4]+ 509.265943 230.4
[M+K]+ 530.195278 212.9
[M+H-H2O]+ 474.229380 218.3
[M+HCOO]- 536.230321 243.8
[M+CH3COO]- 550.245971 236.5
[M+Na-2H]- 512.206786 234.9
[M]+ 491.23157142 225.0
[M]- 491.23266858 225.0
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.