CID 135510070

Nsc624429

Structural Information

Molecular Formula
C38H26N8O6
SMILES
C1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=C(C=C2)/C=C(\NC(=O)C3=CC=CC=C3)/C4=NC5=C(N4)C=CC(=C5)[N+](=O)[O-])/C6=NC7=C(N6)C=CC(=C7)[N+](=O)[O-]
InChI
InChI=1S/C38H26N8O6/c47-37(25-7-3-1-4-8-25)43-33(35-39-29-17-15-27(45(49)50)21-31(29)41-35)19-23-11-13-24(14-12-23)20-34(44-38(48)26-9-5-2-6-10-26)36-40-30-18-16-28(46(51)52)22-32(30)42-36/h1-22H,(H,39,41)(H,40,42)(H,43,47)(H,44,48)/b33-19-,34-20-
InChIKey
ZMKQXKHGOTXVSE-NBDJWBGESA-N
Compound name
N-[(Z)-2-[4-[(Z)-2-benzamido-2-(5-nitro-1H-benzimidazol-2-yl)ethenyl]phenyl]-1-(5-nitro-1H-benzimidazol-2-yl)ethenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

690.1975 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.20478 235.2
[M+Na]+ 713.18672 229.5
[M-H]- 689.19022 245.2
[M+NH4]+ 708.23132 227.1
[M+K]+ 729.16066 215.8
[M+H-H2O]+ 673.19476 229.3
[M+HCOO]- 735.19570 248.4
[M+CH3COO]- 749.21135 258.6
[M+Na-2H]- 711.17217 234.4
[M]+ 690.19695 228.1
[M]- 690.19805 228.1
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.