CID 3052445

68771-92-6

Structural Information

Molecular Formula
C36H37N9O4
SMILES
CC[N+]1=CC=CC(=C1)NC(=O)C2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C(=O)NC4=CC(=C(C=C4)C(=O)NC5=C[N+](=CC=C5)CC)N)N)N
InChI
InChI=1S/C36H35N9O4/c1-3-44-15-5-7-25(20-44)42-35(48)28-13-10-23(18-31(28)38)40-33(46)22-9-12-27(30(37)17-22)34(47)41-24-11-14-29(32(39)19-24)36(49)43-26-8-6-16-45(4-2)21-26/h5-21H,3-4H2,1-2H3,(H8-2,37,38,39,40,41,42,43,46,47,48,49)/p+2
InChIKey
CGPQFQBEFHUSEL-UHFFFAOYSA-P
Compound name
2-amino-1-N,4-N-bis[3-amino-4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

659.2969 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.30418 247.4
[M+Na]+ 682.28612 259.2
[M-H]- 658.28962 246.3
[M+NH4]+ 677.33072 254.3
[M+K]+ 698.26006 250.1
[M+H-H2O]+ 642.29416 229.5
[M+HCOO]- 704.29510 255.3
[M+CH3COO]- 718.31075 274.8
[M+Na-2H]- 680.27157 281.4
[M]+ 659.29635 311.9
[M]- 659.29745 311.9
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.