CID 6483202

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

Structural Information

Molecular Formula
C38H32N6O3
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=CC=CC=C87
InChI
InChI=1S/C38H32N6O3/c45-38(46)27-15-19-32(33-12-6-8-24-7-4-5-11-31(24)33)28(21-27)23-47-30-17-13-25(14-18-30)37-39-34-22-26(36-40-42-43-41-36)16-20-35(34)44(37)29-9-2-1-3-10-29/h4-8,11-22,29H,1-3,9-10,23H2,(H,45,46)(H,40,41,42,43)
InChIKey
KWUSYDDABXEJJH-UHFFFAOYSA-N
Compound name
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-naphthalen-1-ylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.2536 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.26088 239.8
[M+Na]+ 643.24282 244.4
[M-H]- 619.24632 250.3
[M+NH4]+ 638.28742 235.3
[M+K]+ 659.21676 233.8
[M+H-H2O]+ 603.25086 223.7
[M+HCOO]- 665.25180 247.3
[M+CH3COO]- 679.26745 242.4
[M+Na-2H]- 641.22827 236.0
[M]+ 620.25305 237.6
[M]- 620.25415 237.6
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.