CID 6483205

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

Structural Information

Molecular Formula
C35H29F3N6O3
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=C(C=C7)C(F)(F)F
InChI
InChI=1S/C35H29F3N6O3/c36-35(37,38)26-12-6-21(7-13-26)29-16-10-24(34(45)46)18-25(29)20-47-28-14-8-22(9-15-28)33-39-30-19-23(32-40-42-43-41-32)11-17-31(30)44(33)27-4-2-1-3-5-27/h6-19,27H,1-5,20H2,(H,45,46)(H,40,41,42,43)
InChIKey
VHHSIIGWLOJJPT-UHFFFAOYSA-N
Compound name
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(trifluoromethyl)phenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.22534 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.23262 244.5
[M+Na]+ 661.21456 249.4
[M-H]- 637.21806 251.1
[M+NH4]+ 656.25916 238.9
[M+K]+ 677.18850 238.7
[M+H-H2O]+ 621.22260 227.2
[M+HCOO]- 683.22354 247.9
[M+CH3COO]- 697.23919 246.2
[M+Na-2H]- 659.20001 238.5
[M]+ 638.22479 239.2
[M]- 638.22589 239.2
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.