CID 6483282

3-[[4-[1-cyclohexyl-5-(1h-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(1h-indol-2-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)C7=CC8=CC=CC=C8N7
InChI
InChI=1S/C36H31N7O3/c44-36(45)25-12-16-29(31-19-23-6-4-5-9-30(23)37-31)26(18-25)21-46-28-14-10-22(11-15-28)35-38-32-20-24(34-39-41-42-40-34)13-17-33(32)43(35)27-7-2-1-3-8-27/h4-6,9-20,27,37H,1-3,7-8,21H2,(H,44,45)(H,39,40,41,42)
InChIKey
XOTXEKQXGINFLF-UHFFFAOYSA-N
Compound name
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(1H-indol-2-yl)benzoic 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 228.9
[M+Na]+ 632.23806 233.8
[M-H]- 608.24156 239.1
[M+NH4]+ 627.28266 225.4
[M+K]+ 648.21200 223.8
[M+H-H2O]+ 592.24610 215.3
[M+HCOO]- 654.24704 236.1
[M+CH3COO]- 668.26269 232.1
[M+Na-2H]- 630.22351 222.8
[M]+ 609.24829 227.0
[M]- 609.24939 227.0
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.