CID 6483213

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

Structural Information

Molecular Formula
C35H32N6O5S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C2=C(C=C(C=C2)C(=O)O)COC3=CC=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C7=NNN=N7
InChI
InChI=1S/C35H32N6O5S/c1-47(44,45)29-15-9-22(10-16-29)30-17-11-25(35(42)43)19-26(30)21-46-28-13-7-23(8-14-28)34-36-31-20-24(33-37-39-40-38-33)12-18-32(31)41(34)27-5-3-2-4-6-27/h7-20,27H,2-6,21H2,1H3,(H,42,43)(H,37,38,39,40)
InChIKey
ZOVPPBAQSFCFRE-UHFFFAOYSA-N
Compound name
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(4-methylsulfonylphenyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.2155 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.22278 244.9
[M+Na]+ 671.20472 250.1
[M-H]- 647.20822 255.5
[M+NH4]+ 666.24932 239.8
[M+K]+ 687.17866 242.0
[M+H-H2O]+ 631.21276 233.0
[M+HCOO]- 693.21370 248.7
[M+CH3COO]- 707.22935 247.8
[M+Na-2H]- 669.19017 240.7
[M]+ 648.21495 245.8
[M]- 648.21605 245.8
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.