CID 6483281

3-[[4-[1-cyclohexyl-5-(1h-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(8-quinolyl)benzoic acid

Structural Information

Molecular Formula
C37H31N7O3
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=CC8=C7N=CC=C8
InChI
InChI=1S/C37H31N7O3/c45-37(46)26-13-17-30(31-10-4-6-23-7-5-19-38-34(23)31)27(20-26)22-47-29-15-11-24(12-16-29)36-39-32-21-25(35-40-42-43-41-35)14-18-33(32)44(36)28-8-2-1-3-9-28/h4-7,10-21,28H,1-3,8-9,22H2,(H,45,46)(H,40,41,42,43)
InChIKey
MFKIJIDCAHALLR-UHFFFAOYSA-N
Compound name
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-quinolin-8-ylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

621.24884 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.25612 238.1
[M+Na]+ 644.23806 243.0
[M-H]- 620.24156 247.7
[M+NH4]+ 639.28266 232.3
[M+K]+ 660.21200 232.1
[M+H-H2O]+ 604.24610 221.7
[M+HCOO]- 666.24704 244.6
[M+CH3COO]- 680.26269 240.4
[M+Na-2H]- 642.22351 234.8
[M]+ 621.24829 236.0
[M]- 621.24939 236.0
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.