CID 135568427

Brn 4776373

Structural Information

Molecular Formula
C40H31N7O2
SMILES
CC1=CC=CC=C1N=N/C(=N\NC(=O)C2=CC=C(C=C2)N3C(=N/C(=C\C4=C(NC5=CC=CC=C54)C6=CC=CC=C6)/C3=O)C)/C7=CC=CC=C7
InChI
InChI=1S/C40H31N7O2/c1-26-13-9-11-19-34(26)43-44-38(29-16-7-4-8-17-29)45-46-39(48)30-21-23-31(24-22-30)47-27(2)41-36(40(47)49)25-33-32-18-10-12-20-35(32)42-37(33)28-14-5-3-6-15-28/h3-25,42H,1-2H3,(H,46,48)/b36-25-,44-43?,45-38-
InChIKey
LBDSYJLTMANUJY-BGPGRPRESA-N
Compound name
4-[(4Z)-2-methyl-5-oxo-4-[(2-phenyl-1H-indol-3-yl)methylidene]imidazol-1-yl]-N-[(Z)-[[(2-methylphenyl)diazenyl]-phenylmethylidene]amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

641.2539 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.26118 250.3
[M+Na]+ 664.24312 253.9
[M-H]- 640.24662 268.6
[M+NH4]+ 659.28772 249.8
[M+K]+ 680.21706 245.2
[M+H-H2O]+ 624.25116 234.9
[M+HCOO]- 686.25210 272.6
[M+CH3COO]- 700.26775 255.2
[M+Na-2H]- 662.22857 248.9
[M]+ 641.25335 250.5
[M]- 641.25445 250.5
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.