CID 204650

16760-14-8

Structural Information

Molecular Formula
C36H35N7O4
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)N
InChI
InChI=1S/C36H33N7O4/c1-3-42-19-5-7-29(22-42)40-33(44)24-9-14-27(15-10-24)38-35(46)26-13-18-31(32(37)21-26)36(47)39-28-16-11-25(12-17-28)34(45)41-30-8-6-20-43(4-2)23-30/h5-23H,3-4H2,1-2H3,(H4-2,37,38,39,40,41,44,45,46,47)/p+2
InChIKey
CWYYVXSSUKMZBC-UHFFFAOYSA-P
Compound name
2-amino-1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

629.275 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.28228 253.7
[M+Na]+ 652.26422 251.7
[M-H]- 628.26772 265.0
[M+NH4]+ 647.30882 247.8
[M+K]+ 668.23816 235.6
[M+H-H2O]+ 612.27226 242.9
[M+HCOO]- 674.27320 270.7
[M+CH3COO]- 688.28885 262.8
[M+Na-2H]- 650.24967 258.0
[M]+ 629.27445 248.5
[M]- 629.27555 248.5
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.