CID 161250

Sn 6050

Structural Information

Molecular Formula
C36H32N4O2
SMILES
CC[N+]1=CC=CC2=C1C=CC(=C2)NC(=O)C3=CC=C(C=C3)C4=CC=C(C=C4)C(=O)NC5=CC6=C(C=C5)[N+](=CC=C6)CC
InChI
InChI=1S/C36H30N4O2/c1-3-39-21-5-7-29-23-31(17-19-33(29)39)37-35(41)27-13-9-25(10-14-27)26-11-15-28(16-12-26)36(42)38-32-18-20-34-30(24-32)8-6-22-40(34)4-2/h5-24H,3-4H2,1-2H3/p+2
InChIKey
LLPDFWFASOXOSI-UHFFFAOYSA-P
Compound name
N-(1-ethylquinolin-1-ium-6-yl)-4-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.2525 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.25978 248.2
[M+Na]+ 575.24172 251.2
[M-H]- 551.24522 258.6
[M+NH4]+ 570.28632 248.6
[M+K]+ 591.21566 231.9
[M+H-H2O]+ 535.24976 236.9
[M+HCOO]- 597.25070 262.9
[M+CH3COO]- 611.26635 245.1
[M+Na-2H]- 573.22717 254.7
[M]+ 552.25195 246.3
[M]- 552.25305 246.3
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.