CID 135959448

1-n-[4-[[4-[(4-carbamimidoylanilino)diazenyl]phenyl]carbamoyl]phenyl]-4-n-(1-methylpyridin-1-ium-3-yl)benzene-1,4-dicarboxamide

Structural Information

Molecular Formula
C34H30N9O3
SMILES
C[N+]1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)N=NNC5=CC=C(C=C5)C(=N)N
InChI
InChI=1S/C34H29N9O3/c1-43-20-2-3-30(21-43)39-34(46)24-6-4-23(5-7-24)32(44)37-26-12-10-25(11-13-26)33(45)38-27-16-18-29(19-17-27)41-42-40-28-14-8-22(9-15-28)31(35)36/h2-21H,1H3,(H6-,35,36,37,38,39,40,41,42,44,45,46)/p+1
InChIKey
IKPSVXCFCHWHLW-UHFFFAOYSA-O
Compound name
1-N-[4-[[4-[(4-carbamimidoylanilino)diazenyl]phenyl]carbamoyl]phenyl]-4-N-(1-methylpyridin-1-ium-3-yl)benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.24713 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.25441 239.6
[M+Na]+ 635.23635 237.7
[M-H]- 611.23985 254.4
[M+NH4]+ 630.28095 236.5
[M+K]+ 651.21029 228.9
[M+H-H2O]+ 595.24439 226.5
[M+HCOO]- 657.24533 265.2
[M+CH3COO]- 671.26098 277.7
[M+Na-2H]- 633.22180 246.3
[M]+ 612.24658 234.4
[M]- 612.24768 234.4
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.