CID 136106214

Brn 4777543

Structural Information

Molecular Formula
C40H30ClN7O4
SMILES
COC1=C(C=C(C=C1)/C(=N/NC(=O)C2=CC=C(C=C2)N3C(=N/C(=C/C4=CNC5=CC=CC=C54)/C3=O)C6=CC=CC=C6)/N=NC7=CC=C(C=C7)Cl)OC
InChI
InChI=1S/C40H30ClN7O4/c1-51-35-21-14-27(23-36(35)52-2)37(45-44-30-17-15-29(41)16-18-30)46-47-39(49)26-12-19-31(20-13-26)48-38(25-8-4-3-5-9-25)43-34(40(48)50)22-28-24-42-33-11-7-6-10-32(28)33/h3-24,42H,1-2H3,(H,47,49)/b34-22+,45-44?,46-37-
InChIKey
RJYKLHJNYSWUDP-ZCHSVOQZSA-N
Compound name
N-[(Z)-[[(4-chlorophenyl)diazenyl]-(3,4-dimethoxyphenyl)methylidene]amino]-4-[(4E)-4-(1H-indol-3-ylmethylidene)-5-oxo-2-phenylimidazol-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

707.2048 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.21208 263.1
[M+Na]+ 730.19402 267.2
[M-H]- 706.19752 281.3
[M+NH4]+ 725.23862 260.8
[M+K]+ 746.16796 260.1
[M+H-H2O]+ 690.20206 247.5
[M+HCOO]- 752.20300 281.0
[M+CH3COO]- 766.21865 267.3
[M+Na-2H]- 728.17947 261.0
[M]+ 707.20425 268.8
[M]- 707.20535 268.8
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.