CID 204648

16760-13-7

Structural Information

Molecular Formula
C34H31N7O4
SMILES
C[N+]1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C3=CC(=C(C=C3)C(=O)NC4=CC=C(C=C4)C(=O)NC5=C[N+](=CC=C5)C)N
InChI
InChI=1S/C34H29N7O4/c1-40-17-3-5-27(20-40)38-31(42)22-7-12-25(13-8-22)36-33(44)24-11-16-29(30(35)19-24)34(45)37-26-14-9-23(10-15-26)32(43)39-28-6-4-18-41(2)21-28/h3-21H,1-2H3,(H4-2,35,36,37,38,39,42,43,44,45)/p+2
InChIKey
VOIGQQMJPFTGMP-UHFFFAOYSA-P
Compound name
2-amino-1-N,4-N-bis[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

601.2438 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.25108 246.0
[M+Na]+ 624.23302 244.9
[M-H]- 600.23652 257.7
[M+NH4]+ 619.27762 241.2
[M+K]+ 640.20696 229.1
[M+H-H2O]+ 584.24106 235.5
[M+HCOO]- 646.24200 263.7
[M+CH3COO]- 660.25765 257.5
[M+Na-2H]- 622.21847 251.2
[M]+ 601.24325 240.3
[M]- 601.24435 240.3
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.