CID 6483290

[3-[[4-[1-cyclohexyl-5-(1h-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-thienyl)phenyl]-(4-methylpiperazin-1-yl)methanone

Structural Information

Molecular Formula
C37H38N8O2S
SMILES
CN1CCN(CC1)C(=O)C2=CC(=C(C=C2)C3=CSC=C3)COC4=CC=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C8=NNN=N8
InChI
InChI=1S/C37H38N8O2S/c1-43-16-18-44(19-17-43)37(46)27-9-13-32(28-15-20-48-24-28)29(21-27)23-47-31-11-7-25(8-12-31)36-38-33-22-26(35-39-41-42-40-35)10-14-34(33)45(36)30-5-3-2-4-6-30/h7-15,20-22,24,30H,2-6,16-19,23H2,1H3,(H,39,40,41,42)
InChIKey
GKCIUTQZBNKYSA-UHFFFAOYSA-N
Compound name
[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylphenyl]-(4-methylpiperazin-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

658.2838 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.29108 239.5
[M+Na]+ 681.27302 244.5
[M-H]- 657.27652 251.9
[M+NH4]+ 676.31762 234.5
[M+K]+ 697.24696 234.9
[M+H-H2O]+ 641.28106 226.7
[M+HCOO]- 703.28200 242.5
[M+CH3COO]- 717.29765 242.1
[M+Na-2H]- 679.25847 228.8
[M]+ 658.28325 237.9
[M]- 658.28435 237.9
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.