CID 146475

Sn 5673

Structural Information

Molecular Formula
C27H25N5O3
SMILES
C[N+]1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)C(=O)NC4=C[N+](=CC=C4)C
InChI
InChI=1S/C27H23N5O3/c1-31-15-3-5-23(17-31)29-26(34)20-9-7-19(8-10-20)25(33)28-22-13-11-21(12-14-22)27(35)30-24-6-4-16-32(2)18-24/h3-18H,1-2H3,(H-2,28,29,30,33,34,35)/p+2
InChIKey
BKKKAWUFFYNYKO-UHFFFAOYSA-P
Compound name
4-N-(1-methylpyridin-1-ium-3-yl)-1-N-[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

0
Patents

467.19574 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.20302 218.1
[M+Na]+ 490.18496 220.2
[M-H]- 466.18846 227.9
[M+NH4]+ 485.22956 220.2
[M+K]+ 506.15890 203.4
[M+H-H2O]+ 450.19300 209.6
[M+HCOO]- 512.19394 237.1
[M+CH3COO]- 526.20959 227.9
[M+Na-2H]- 488.17041 224.7
[M]+ 467.19519 214.0
[M]- 467.19629 214.0
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.