CID 418650

68771-84-6

Structural Information

Molecular Formula
C36H36N8O4
SMILES
CC[N+]1=CC=CC(=C1)NC(=O)C2=C(C=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)N
InChI
InChI=1S/C36H34N8O4/c1-3-43-17-5-7-27(21-43)41-35(47)29-15-13-25(19-31(29)37)39-33(45)23-9-11-24(12-10-23)34(46)40-26-14-16-30(32(38)20-26)36(48)42-28-8-6-18-44(4-2)22-28/h5-22H,3-4H2,1-2H3,(H6-2,37,38,39,40,41,42,45,46,47,48)/p+2
InChIKey
APZAGDMNTOQQRL-UHFFFAOYSA-P
Compound name
1-N,4-N-bis[3-amino-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

644.28595 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.29323 254.7
[M+Na]+ 667.27517 252.7
[M-H]- 643.27867 266.0
[M+NH4]+ 662.31977 248.2
[M+K]+ 683.24911 237.3
[M+H-H2O]+ 627.28321 244.1
[M+HCOO]- 689.28415 272.2
[M+CH3COO]- 703.29980 268.8
[M+Na-2H]- 665.26062 258.8
[M]+ 644.28540 248.8
[M]- 644.28650 248.8
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.