CID 208956

19056-04-3

Structural Information

Molecular Formula
C41H41N5O3
SMILES
CCCC[N+]1=CC=CC2=C1C=CC(=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C(=O)NC5=CC6=C(C=C5)[N+](=CC=C6)CCCC
InChI
InChI=1S/C41H39N5O3/c1-3-5-23-45-25-7-9-32-27-35(19-21-37(32)45)43-40(48)30-13-11-29(12-14-30)39(47)42-34-17-15-31(16-18-34)41(49)44-36-20-22-38-33(28-36)10-8-26-46(38)24-6-4-2/h7-22,25-28H,3-6,23-24H2,1-2H3,(H-2,42,43,44,47,48,49)/p+2
InChIKey
JOKMURTYBQCTPL-UHFFFAOYSA-P
Compound name
4-N-(1-butylquinolin-1-ium-6-yl)-1-N-[4-[(1-butylquinolin-1-ium-6-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

651.3209 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.32818 268.5
[M+Na]+ 674.31012 267.7
[M-H]- 650.31362 277.8
[M+NH4]+ 669.35472 264.2
[M+K]+ 690.28406 249.2
[M+H-H2O]+ 634.31816 256.4
[M+HCOO]- 696.31910 281.7
[M+CH3COO]- 710.33475 264.4
[M+Na-2H]- 672.29557 273.5
[M]+ 651.32035 267.4
[M]- 651.32145 267.4
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.