CID 9574354

Nsc613800

Structural Information

Molecular Formula
C37H31N9O2
SMILES
C[N+]1=C2C=CC=CN2C=C1C3=CC=C(C=C3)/C=N/NC(=O)C4=CN=C(C=C4)C(=O)N/N=C/C5=CC=C(C=C5)C6=CN7C=CC=CC7=[N+]6C
InChI
InChI=1S/C37H29N9O2/c1-43-32(24-45-19-5-3-7-34(43)45)28-13-9-26(10-14-28)21-39-41-36(47)30-17-18-31(38-23-30)37(48)42-40-22-27-11-15-29(16-12-27)33-25-46-20-6-4-8-35(46)44(33)2/h3-25H,1-2H3/p+2/b39-21+,40-22+
InChIKey
IGODCVKUKGQZSD-NJHHXWHYSA-P
Compound name
2-N,5-N-bis[(E)-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]pyridine-2,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

633.2601 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.26738 251.3
[M+Na]+ 656.24932 255.1
[M-H]- 632.25282 266.0
[M+NH4]+ 651.29392 248.9
[M+K]+ 672.22326 236.2
[M+H-H2O]+ 616.25736 239.8
[M+HCOO]- 678.25830 270.9
[M+CH3COO]- 692.27395 262.0
[M+Na-2H]- 654.23477 258.9
[M]+ 633.25955 253.0
[M]- 633.26065 253.0
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.