CID 6483200

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

Structural Information

Molecular Formula
C35H32N6O3S
SMILES
CSC1=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/C35H32N6O3S/c1-45-29-15-9-22(10-16-29)30-17-11-25(35(42)43)19-26(30)21-44-28-13-7-23(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
WRXIOAGXGOPOKD-UHFFFAOYSA-N
Compound name
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(4-methylsulfanylphenyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.22565 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.23293 238.9
[M+Na]+ 639.21487 244.8
[M-H]- 615.21837 249.2
[M+NH4]+ 634.25947 235.5
[M+K]+ 655.18881 234.8
[M+H-H2O]+ 599.22291 226.3
[M+HCOO]- 661.22385 243.9
[M+CH3COO]- 675.23950 242.3
[M+Na-2H]- 637.20032 232.5
[M]+ 616.22510 239.3
[M]- 616.22620 239.3
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.