CID 208975

19060-37-8

Structural Information

Molecular Formula
C33H29N5O3
SMILES
C[N+]1=CC=CC(=C1)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
InChI
InChI=1S/C33H27N5O3/c1-37-19-3-5-27(21-37)23-11-15-28(16-12-23)34-31(39)24-7-9-25(10-8-24)32(40)35-29-17-13-26(14-18-29)33(41)36-30-6-4-20-38(2)22-30/h3-22H,1-2H3,(H-2,34,35,36,39,40,41)/p+2
InChIKey
IQYWYGZLIFKCSD-UHFFFAOYSA-P
Compound name
4-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-1-N-[4-(1-methylpyridin-1-ium-3-yl)phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.22705 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.23433 240.1
[M+Na]+ 566.21627 240.9
[M-H]- 542.21977 252.0
[M+NH4]+ 561.26087 238.3
[M+K]+ 582.19021 223.2
[M+H-H2O]+ 526.22431 229.5
[M+HCOO]- 588.22525 257.4
[M+CH3COO]- 602.24090 242.4
[M+Na-2H]- 564.20172 245.3
[M]+ 543.22650 235.4
[M]- 543.22760 235.4
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.