CID 3052523

68967-23-7

Structural Information

Molecular Formula
C41H47N5O3
SMILES
CCCCCC[N+]1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)CCCCCC
InChI
InChI=1S/C41H45N5O3/c1-3-5-7-9-25-45-26-12-14-37(30-45)44-41(49)33-19-21-35(22-20-33)42-39(47)31-15-17-32(18-16-31)40(48)43-36-23-24-38-34(29-36)13-11-28-46(38)27-10-8-6-4-2/h11-24,26,28-30H,3-10,25,27H2,1-2H3,(H-2,42,43,44,47,48,49)/p+2
InChIKey
HEXIADQSWPHXRJ-UHFFFAOYSA-P
Compound name
1-N-[4-[(1-hexylpyridin-1-ium-3-yl)carbamoyl]phenyl]-4-N-(1-hexylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

657.3679 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.37518 272.4
[M+Na]+ 680.35712 269.3
[M-H]- 656.36062 280.2
[M+NH4]+ 675.40172 267.1
[M+K]+ 696.33106 250.5
[M+H-H2O]+ 640.36516 260.6
[M+HCOO]- 702.36610 285.3
[M+CH3COO]- 716.38175 265.6
[M+Na-2H]- 678.34257 274.5
[M]+ 657.36735 271.0
[M]- 657.36845 271.0
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.