CID 3052438

68771-80-2

Structural Information

Molecular Formula
C34H32N8O4
SMILES
C[N+]1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C3=C(C=C(C=C3)C(=O)NC4=CC(=C(C=C4)C(=O)NC5=C[N+](=CC=C5)C)N)N
InChI
InChI=1S/C34H30N8O4/c1-41-15-3-5-25(19-41)39-31(43)21-7-10-23(11-8-21)37-33(45)27-13-9-22(17-29(27)35)32(44)38-24-12-14-28(30(36)18-24)34(46)40-26-6-4-16-42(2)20-26/h3-20H,1-2H3,(H6-2,35,36,37,38,39,40,43,44,45,46)/p+2
InChIKey
QUSWLNUQSRABAM-UHFFFAOYSA-P
Compound name
2-amino-4-N-[3-amino-4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

616.25464 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.26192 247.2
[M+Na]+ 639.24386 246.2
[M-H]- 615.24736 259.0
[M+NH4]+ 634.28846 241.8
[M+K]+ 655.21780 230.9
[M+H-H2O]+ 599.25190 237.0
[M+HCOO]- 661.25284 265.4
[M+CH3COO]- 675.26849 263.5
[M+Na-2H]- 637.22931 252.1
[M]+ 616.25409 240.8
[M]- 616.25519 240.8
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.