CID 486288

Chembl43501

Structural Information

Molecular Formula
C34H34N8O2
SMILES
C1=CC=C2C(=C1)NC(=N2)C3=CC=C(C=C3)NC(=O)NCCCCCCNC(=O)NC4=CC=C(C=C4)C5=NC6=CC=CC=C6N5
InChI
InChI=1S/C34H34N8O2/c43-33(37-25-17-13-23(14-18-25)31-39-27-9-3-4-10-28(27)40-31)35-21-7-1-2-8-22-36-34(44)38-26-19-15-24(16-20-26)32-41-29-11-5-6-12-30(29)42-32/h3-6,9-20H,1-2,7-8,21-22H2,(H,39,40)(H,41,42)(H2,35,37,43)(H2,36,38,44)
InChIKey
DVUUUZMZNFTOAL-UHFFFAOYSA-N
Compound name
1-[4-(1H-benzimidazol-2-yl)phenyl]-3-[6-[[4-(1H-benzimidazol-2-yl)phenyl]carbamoylamino]hexyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

586.28046 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.28774 223.4
[M+Na]+ 609.26968 225.7
[M-H]- 585.27318 231.5
[M+NH4]+ 604.31428 223.4
[M+K]+ 625.24362 217.0
[M+H-H2O]+ 569.27772 211.0
[M+HCOO]- 631.27866 241.7
[M+CH3COO]- 645.29431 227.6
[M+Na-2H]- 607.25513 228.2
[M]+ 586.27991 223.8
[M]- 586.28101 223.8
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.