CID 136106209

Brn 4776799

Structural Information

Molecular Formula
C36H31N7O4
SMILES
CC1=CC=CC=C1N=N/C(=N/NC(=O)C2=CC=C(C=C2)N3C(=N/C(=C/C4=CNC5=CC=CC=C54)/C3=O)C)/C6=CC(=C(C=C6)OC)OC
InChI
InChI=1S/C36H31N7O4/c1-22-9-5-7-11-29(22)39-40-34(25-15-18-32(46-3)33(20-25)47-4)41-42-35(44)24-13-16-27(17-14-24)43-23(2)38-31(36(43)45)19-26-21-37-30-12-8-6-10-28(26)30/h5-21,37H,1-4H3,(H,42,44)/b31-19+,40-39?,41-34+
InChIKey
ODZVOICMYZZSDV-BFFAUXOHSA-N
Compound name
N-[(E)-[(3,4-dimethoxyphenyl)-[(2-methylphenyl)diazenyl]methylidene]amino]-4-[(4E)-4-(1H-indol-3-ylmethylidene)-2-methyl-5-oxoimidazol-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

625.2438 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.25108 248.8
[M+Na]+ 648.23302 253.3
[M-H]- 624.23652 265.3
[M+NH4]+ 643.27762 249.7
[M+K]+ 664.20696 247.2
[M+H-H2O]+ 608.24106 234.6
[M+HCOO]- 670.24200 272.1
[M+CH3COO]- 684.25765 254.6
[M+Na-2H]- 646.21847 246.8
[M]+ 625.24325 253.4
[M]- 625.24435 253.4
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.