CID 206473

50309-03-0

Structural Information

Molecular Formula
C32H34N7O
SMILES
CCCN1C=CC(=NC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)C4=C[N+](=C(N=C4N)N)CCC)C5=CC=CC=C51
InChI
InChI=1S/C32H33N7O/c1-3-18-38-20-17-28(26-7-5-6-8-29(26)38)35-24-15-11-23(12-16-24)31(40)36-25-13-9-22(10-14-25)27-21-39(19-4-2)32(34)37-30(27)33/h5-17,20-21H,3-4,18-19H2,1-2H3,(H4,33,34,36,37,40)/p+1
InChIKey
XIRZLEUKTCKGIX-UHFFFAOYSA-O
Compound name
N-[4-(2,4-diamino-1-propylpyrimidin-1-ium-5-yl)phenyl]-4-[(1-propylquinolin-4-ylidene)amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.2825 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.28978 237.9
[M+Na]+ 555.27172 242.5
[M-H]- 531.27522 247.5
[M+NH4]+ 550.31632 238.2
[M+K]+ 571.24566 227.8
[M+H-H2O]+ 515.27976 224.9
[M+HCOO]- 577.28070 256.5
[M+CH3COO]- 591.29635 255.5
[M+Na-2H]- 553.25717 242.3
[M]+ 532.28195 235.6
[M]- 532.28305 235.6
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.