CID 9574376

Nsc603170

Structural Information

Molecular Formula
C46H48N8O2S2
SMILES
CCCCSC1=CN2C(=[N+](C(=C2)C3=CC=C(C=C3)/C=N/NC(=O)C4=CC=C(C=C4)C(=O)N/N=C/C5=CC=C(C=C5)C6=CN7C(=[N+]6C)C=CC(=C7)SCCCC)C)C=C1
InChI
InChI=1S/C46H46N8O2S2/c1-5-7-25-57-39-21-23-43-51(3)41(31-53(43)29-39)35-13-9-33(10-14-35)27-47-49-45(55)37-17-19-38(20-18-37)46(56)50-48-28-34-11-15-36(16-12-34)42-32-54-30-40(58-26-8-6-2)22-24-44(54)52(42)4/h9-24,27-32H,5-8,25-26H2,1-4H3/p+2/b47-27+,48-28+
InChIKey
GAIHETCWQJBXHL-KKSZLVDWSA-P
Compound name
1-N,4-N-bis[(E)-[4-(6-butylsulfanyl-1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

808.33417 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.34145 288.1
[M+Na]+ 831.32339 290.4
[M-H]- 807.32689 301.7
[M+NH4]+ 826.36799 282.5
[M+K]+ 847.29733 270.4
[M+H-H2O]+ 791.33143 279.7
[M+HCOO]- 853.33237 297.9
[M+CH3COO]- 867.34802 289.1
[M+Na-2H]- 829.30884 291.3
[M]+ 808.33362 295.0
[M]- 808.33472 295.0
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.