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]+ 468.203016 218.1
[M+Na]+ 490.184958 220.2
[M-H]- 466.188464 227.9
[M+NH4]+ 485.229563 220.2
[M+K]+ 506.158898 203.4
[M+H-H2O]+ 450.193000 209.6
[M+HCOO]- 512.193941 237.1
[M+CH3COO]- 526.209591 227.9
[M+Na-2H]- 488.170406 224.7
[M]+ 467.19519142 214.0
[M]- 467.19628858 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.