CID 204654

16760-22-8

Structural Information

Molecular Formula
C37H36N6O4
SMILES
CC[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)CC)C
InChI
InChI=1S/C37H34N6O4/c1-4-42-20-6-8-31(23-42)40-34(44)26-10-15-29(16-11-26)38-36(46)28-14-19-33(25(3)22-28)37(47)39-30-17-12-27(13-18-30)35(45)41-32-9-7-21-43(5-2)24-32/h6-24H,4-5H2,1-3H3,(H2-2,38,39,40,41,44,45,46,47)/p+2
InChIKey
ZNSWJWYWVSVNCB-UHFFFAOYSA-P
Compound name
1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]-2-methylbenzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

628.2798 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.28708 258.3
[M+Na]+ 651.26902 256.7
[M-H]- 627.27252 269.9
[M+NH4]+ 646.31362 252.8
[M+K]+ 667.24296 240.2
[M+H-H2O]+ 611.27706 247.1
[M+HCOO]- 673.27800 274.5
[M+CH3COO]- 687.29365 260.8
[M+Na-2H]- 649.25447 261.6
[M]+ 628.27925 254.6
[M]- 628.28035 254.6
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.