CID 135568409

Brn 4776933

Structural Information

Molecular Formula
C35H28ClN7O4
SMILES
CC1=N/C(=C/C2=CNC3=CC=CC=C32)/C(=O)N1C4=CC=C(C=C4)C(=O)N/N=C(/C5=CC(=C(C=C5)OC)OC)\N=NC6=CC=C(C=C6)Cl
InChI
InChI=1S/C35H28ClN7O4/c1-21-38-30(18-24-20-37-29-7-5-4-6-28(24)29)35(45)43(21)27-15-8-22(9-16-27)34(44)42-41-33(40-39-26-13-11-25(36)12-14-26)23-10-17-31(46-2)32(19-23)47-3/h4-20,37H,1-3H3,(H,42,44)/b30-18+,40-39?,41-33-
InChIKey
USGLFPACWJPJKT-DSIXNWBDSA-N
Compound name
N-[(Z)-[[(4-chlorophenyl)diazenyl]-(3,4-dimethoxyphenyl)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

645.18915 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.19643 253.5
[M+Na]+ 668.17837 259.3
[M-H]- 644.18187 269.9
[M+NH4]+ 663.22297 254.7
[M+K]+ 684.15231 252.5
[M+H-H2O]+ 628.18641 239.5
[M+HCOO]- 690.18735 272.7
[M+CH3COO]- 704.20300 259.3
[M+Na-2H]- 666.16382 251.4
[M]+ 645.18860 260.7
[M]- 645.18970 260.7
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.