CID 135499598

2-(5-nitro-1h-benzimidazol-2-yl)-n-[(4z)-5-oxo-2-phenyl-4-(3,4,5-trimethoxybenzylidene)-4,5-dihydro-1h-imidazol-1-yl]benzamide

Structural Information

Molecular Formula
C33H26N6O7
SMILES
COC1=CC(=CC(=C1OC)OC)/C=C\2/C(=O)N(C(=N2)C3=CC=CC=C3)NC(=O)C4=CC=CC=C4C5=NC6=C(N5)C=CC(=C6)[N+](=O)[O-]
InChI
InChI=1S/C33H26N6O7/c1-44-27-16-19(17-28(45-2)29(27)46-3)15-26-33(41)38(31(36-26)20-9-5-4-6-10-20)37-32(40)23-12-8-7-11-22(23)30-34-24-14-13-21(39(42)43)18-25(24)35-30/h4-18H,1-3H3,(H,34,35)(H,37,40)/b26-15-
InChIKey
DWWIRHHRTWHQTD-YSMPRRRNSA-N
Compound name
2-(5-nitro-1H-benzimidazol-2-yl)-N-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

618.1863 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.19358 242.3
[M+Na]+ 641.17552 245.3
[M-H]- 617.17902 254.6
[M+NH4]+ 636.22012 239.7
[M+K]+ 657.14946 235.5
[M+H-H2O]+ 601.18356 232.7
[M+HCOO]- 663.18450 258.8
[M+CH3COO]- 677.20015 256.8
[M+Na-2H]- 639.16097 242.3
[M]+ 618.18575 244.3
[M]- 618.18685 244.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.