CID 5351341

Nsc603169

Structural Information

Molecular Formula
C42H36N8O2
SMILES
CN1C(=C[N+]2=CC=CC=C12)C3=CC=C(C=C3)/C=C/C=N/NC(=O)C4=CC=C(C=C4)C(=O)N/N=C/C=C/C5=CC=C(C=C5)C6=C[N+]7=CC=CC=C7N6C
InChI
InChI=1S/C42H34N8O2/c1-47-37(29-49-27-5-3-11-39(47)49)33-17-13-31(14-18-33)9-7-25-43-45-41(51)35-21-23-36(24-22-35)42(52)46-44-26-8-10-32-15-19-34(20-16-32)38-30-50-28-6-4-12-40(50)48(38)2/h3-30H,1-2H3/p+2/b9-7+,10-8+,43-25+,44-26+
InChIKey
FDTRPVQXNHYJAQ-FCXIDUHASA-P
Compound name
1-N,4-N-bis[(E)-[(E)-3-[4-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]prop-2-enylidene]amino]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

684.29614 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.30342 270.4
[M+Na]+ 707.28536 272.6
[M-H]- 683.28886 285.2
[M+NH4]+ 702.32996 267.1
[M+K]+ 723.25930 252.3
[M+H-H2O]+ 667.29340 258.5
[M+HCOO]- 729.29434 289.8
[M+CH3COO]- 743.30999 270.0
[M+Na-2H]- 705.27081 275.0
[M]+ 684.29559 271.4
[M]- 684.29669 271.4
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.