CID 3052447

68771-94-8

Structural Information

Molecular Formula
C38H41N9O4
SMILES
CCC[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)CCC)N)N)N
InChI
InChI=1S/C38H39N9O4/c1-3-15-46-17-5-7-27(22-46)44-37(50)30-13-10-25(20-33(30)40)42-35(48)24-9-12-29(32(39)19-24)36(49)43-26-11-14-31(34(41)21-26)38(51)45-28-8-6-18-47(23-28)16-4-2/h5-14,17-23H,3-4,15-16H2,1-2H3,(H8-2,39,40,41,42,43,44,45,48,49,50,51)/p+2
InChIKey
AUNMLVBESCZJQA-UHFFFAOYSA-P
Compound name
2-amino-1-N,4-N-bis[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

1
References

0
Patents

687.3281 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.33538 247.8
[M+Na]+ 710.31732 253.3
[M+NH4]+ 705.36192 252.8
[M+K]+ 726.29126 248.9
[M-H]- 686.32082 247.1
[M+Na-2H]- 708.30277 266.6
[M]+ 687.32755 251.1
[M]- 687.32865 251.1
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.