CID 3052521

68967-21-5

Structural Information

Molecular Formula
C37H39N5O3
SMILES
CCCC[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)CCCC
InChI
InChI=1S/C37H37N5O3/c1-3-5-21-41-22-8-10-33(26-41)40-37(45)29-15-17-31(18-16-29)38-35(43)27-11-13-28(14-12-27)36(44)39-32-19-20-34-30(25-32)9-7-24-42(34)23-6-4-2/h7-20,22,24-26H,3-6,21,23H2,1-2H3,(H-2,38,39,40,43,44,45)/p+2
InChIKey
JICIPDMOKVASHW-UHFFFAOYSA-P
Compound name
1-N-[4-[(1-butylpyridin-1-ium-3-yl)carbamoyl]phenyl]-4-N-(1-butylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

601.3053 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.31258 256.2
[M+Na]+ 624.29452 255.1
[M-H]- 600.29802 265.0
[M+NH4]+ 619.33912 253.3
[M+K]+ 640.26846 236.9
[M+H-H2O]+ 584.30256 245.4
[M+HCOO]- 646.30350 270.7
[M+CH3COO]- 660.31915 254.9
[M+Na-2H]- 622.27997 260.3
[M]+ 601.30475 253.9
[M]- 601.30585 253.9
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.