CID 3052434

68771-76-6

Structural Information

Molecular Formula
C38H32N6O4
SMILES
C[N+]1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C5=CC=CC=C54)C(=O)NC6=C[N+](=CC=C6)C
InChI
InChI=1S/C38H30N6O4/c1-43-21-5-7-29(23-43)40-36(46)27-15-17-28(18-16-27)39-35(45)25-11-13-26(14-12-25)37(47)42-34-20-19-33(31-9-3-4-10-32(31)34)38(48)41-30-8-6-22-44(2)24-30/h3-24H,1-2H3,(H2-2,39,40,41,42,45,46,47,48)/p+2
InChIKey
PBXSCIWQWYEUHD-UHFFFAOYSA-P
Compound name
4-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]naphthalen-1-yl]-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

636.2485 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.25578 250.7
[M+Na]+ 659.23772 268.4
[M+NH4]+ 654.28232 256.2
[M+K]+ 675.21166 261.1
[M-H]- 635.24122 264.5
[M+Na-2H]- 657.22317 263.6
[M]+ 636.24795 257.6
[M]- 636.24905 257.6
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.