CID 3052432

68771-70-0

Structural Information

Molecular Formula
C38H32N6O4
SMILES
C[N+]1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C4=CC=CC=C43)C(=O)NC5=CC=C(C=C5)C(=O)NC6=C[N+](=CC=C6)C
InChI
InChI=1S/C38H30N6O4/c1-43-21-5-7-29(23-43)41-35(45)25-11-15-27(16-12-25)39-37(47)33-19-20-34(32-10-4-3-9-31(32)33)38(48)40-28-17-13-26(14-18-28)36(46)42-30-8-6-22-44(2)24-30/h3-24H,1-2H3,(H2-2,39,40,41,42,45,46,47,48)/p+2
InChIKey
VRGNFANITWFZQB-UHFFFAOYSA-P
Compound name
1-N,4-N-bis[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]naphthalene-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 255.5
[M+Na]+ 659.23772 254.0
[M-H]- 635.24122 267.4
[M+NH4]+ 654.28232 250.1
[M+K]+ 675.21166 237.7
[M+H-H2O]+ 619.24576 243.9
[M+HCOO]- 681.24670 270.4
[M+CH3COO]- 695.26235 261.6
[M+Na-2H]- 657.22317 261.5
[M]+ 636.24795 250.9
[M]- 636.24905 250.9
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.