CID 3052443

68771-86-8

Structural Information

Molecular Formula
C38H40N8O4
SMILES
CCC[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)CCC)N)N
InChI
InChI=1S/C38H38N8O4/c1-3-17-45-19-5-7-29(23-45)42-37(49)27-13-16-34(33(40)21-27)44-36(48)26-11-9-25(10-12-26)35(47)41-28-14-15-31(32(39)22-28)38(50)43-30-8-6-20-46(24-30)18-4-2/h5-16,19-24H,3-4,17-18H2,1-2H3,(H6-2,39,40,41,42,43,44,47,48,49,50)/p+2
InChIKey
FSCCIKALFOGKNQ-UHFFFAOYSA-P
Compound name
4-N-[2-amino-4-[(1-propylpyridin-1-ium-3-yl)carbamoyl]phenyl]-1-N-[3-amino-4-[(1-propylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

672.31726 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.32454 262.2
[M+Na]+ 695.30648 259.2
[M-H]- 671.30998 273.0
[M+NH4]+ 690.35108 254.4
[M+K]+ 711.28042 243.5
[M+H-H2O]+ 655.31452 251.2
[M+HCOO]- 717.31546 278.9
[M+CH3COO]- 731.33111 274.0
[M+Na-2H]- 693.29193 265.4
[M]+ 672.31671 256.7
[M]- 672.31781 256.7
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.