CID 486287

Chembl46815

Structural Information

Molecular Formula
C32H30N8O2
SMILES
C1=CC=C2C(=C1)NC(=N2)C3=CC=C(C=C3)NC(=O)NCCCCNC(=O)NC4=CC=C(C=C4)C5=NC6=CC=CC=C6N5
InChI
InChI=1S/C32H30N8O2/c41-31(35-23-15-11-21(12-16-23)29-37-25-7-1-2-8-26(25)38-29)33-19-5-6-20-34-32(42)36-24-17-13-22(14-18-24)30-39-27-9-3-4-10-28(27)40-30/h1-4,7-18H,5-6,19-20H2,(H,37,38)(H,39,40)(H2,33,35,41)(H2,34,36,42)
InChIKey
QLQHSQDIRDEBGP-UHFFFAOYSA-N
Compound name
1-[4-(1H-benzimidazol-2-yl)phenyl]-3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]carbamoylamino]butyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

558.24915 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.25643 216.1
[M+Na]+ 581.23837 219.5
[M-H]- 557.24187 224.6
[M+NH4]+ 576.28297 217.4
[M+K]+ 597.21231 211.0
[M+H-H2O]+ 541.24641 204.1
[M+HCOO]- 603.24735 235.1
[M+CH3COO]- 617.26300 221.3
[M+Na-2H]- 579.22382 221.8
[M]+ 558.24860 216.1
[M]- 558.24970 216.1
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.