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 252.3
[M+Na]+ 651.26902 268.6
[M+NH4]+ 646.31362 256.8
[M+K]+ 667.24296 262.0
[M-H]- 627.27252 265.1
[M+Na-2H]- 649.25447 264.5
[M]+ 628.27925 258.7
[M]- 628.28035 258.7
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.