CID 486270

Chembl290928

Structural Information

Molecular Formula
C34H32N6O2
SMILES
C1=CC=C2C(=C1)NC(=N2)C3=CC=C(C=C3)NC(=O)CCCCCCC(=O)NC4=CC=C(C=C4)C5=NC6=CC=CC=C6N5
InChI
InChI=1S/C34H32N6O2/c41-31(35-25-19-15-23(16-20-25)33-37-27-9-5-6-10-28(27)38-33)13-3-1-2-4-14-32(42)36-26-21-17-24(18-22-26)34-39-29-11-7-8-12-30(29)40-34/h5-12,15-22H,1-4,13-14H2,(H,35,41)(H,36,42)(H,37,38)(H,39,40)
InChIKey
SJPALLMLIVXDRU-UHFFFAOYSA-N
Compound name
N,N'-bis[4-(1H-benzimidazol-2-yl)phenyl]octanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

556.25867 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.26595 227.0
[M+Na]+ 579.24789 230.9
[M-H]- 555.25139 234.6
[M+NH4]+ 574.29249 228.4
[M+K]+ 595.22183 221.0
[M+H-H2O]+ 539.25593 214.2
[M+HCOO]- 601.25687 242.8
[M+CH3COO]- 615.27252 231.6
[M+Na-2H]- 577.23334 228.1
[M]+ 556.25812 228.1
[M]- 556.25922 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.