CID 6483277

[1,1'-biphenyl]-4-carboxylic acid, 2-[[4-[1-cyclohexyl-5-(1h-tetrazol-5-yl)-1h-benzimidazol-2-yl]phenoxy]methyl]-2'-[(phenylmethyl)thio]-

Structural Information

Molecular Formula
C41H36N6O3S
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C4=NNN=N4)N=C2C5=CC=C(C=C5)OCC6=C(C=CC(=C6)C(=O)O)C7=CC=CC=C7SCC8=CC=CC=C8
InChI
InChI=1S/C41H36N6O3S/c48-41(49)30-17-21-34(35-13-7-8-14-38(35)51-26-27-9-3-1-4-10-27)31(23-30)25-50-33-19-15-28(16-20-33)40-42-36-24-29(39-43-45-46-44-39)18-22-37(36)47(40)32-11-5-2-6-12-32/h1,3-4,7-10,13-24,32H,2,5-6,11-12,25-26H2,(H,48,49)(H,43,44,45,46)
InChIKey
KIOKZCSWCQRHSJ-UHFFFAOYSA-N
Compound name
4-(2-benzylsulfanylphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

692.25696 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.26424 249.7
[M+Na]+ 715.24618 253.5
[M-H]- 691.24968 261.7
[M+NH4]+ 710.29078 242.5
[M+K]+ 731.22012 242.9
[M+H-H2O]+ 675.25422 235.6
[M+HCOO]- 737.25516 253.5
[M+CH3COO]- 751.27081 251.3
[M+Na-2H]- 713.23163 243.2
[M]+ 692.25641 248.6
[M]- 692.25751 248.6
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.