CID 6483279

3-[[4-[1-cyclohexyl-5-(1h-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-indol-1-yl-benzoic acid

Structural Information

Molecular Formula
C36H31N7O3
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)N7C=CC8=CC=CC=C87
InChI
InChI=1S/C36H31N7O3/c44-36(45)26-13-16-32(42-19-18-23-6-4-5-9-31(23)42)27(20-26)22-46-29-14-10-24(11-15-29)35-37-30-21-25(34-38-40-41-39-34)12-17-33(30)43(35)28-7-2-1-3-8-28/h4-6,9-21,28H,1-3,7-8,22H2,(H,44,45)(H,38,39,40,41)
InChIKey
ODPZKBUSGRCLOJ-UHFFFAOYSA-N
Compound name
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-indol-1-ylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

609.24884 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.25612 230.9
[M+Na]+ 632.23806 236.2
[M-H]- 608.24156 242.1
[M+NH4]+ 627.28266 227.9
[M+K]+ 648.21200 226.6
[M+H-H2O]+ 592.24610 216.7
[M+HCOO]- 654.24704 239.3
[M+CH3COO]- 668.26269 234.5
[M+Na-2H]- 630.22351 224.7
[M]+ 609.24829 230.3
[M]- 609.24939 230.3
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.