CID 6483285

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

Structural Information

Molecular Formula
C37H33N7O3
SMILES
CN1C=CC2=C1C=CC(=C2)C3=C(C=C(C=C3)C(=O)O)COC4=CC=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C8=NNN=N8
InChI
InChI=1S/C37H33N7O3/c1-43-18-17-25-19-24(10-15-33(25)43)31-14-9-27(37(45)46)20-28(31)22-47-30-12-7-23(8-13-30)36-38-32-21-26(35-39-41-42-40-35)11-16-34(32)44(36)29-5-3-2-4-6-29/h7-21,29H,2-6,22H2,1H3,(H,45,46)(H,39,40,41,42)
InChIKey
HZXYDJBNKPLRLI-UHFFFAOYSA-N
Compound name
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(1-methylindol-5-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

623.26447 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.27175 237.1
[M+Na]+ 646.25369 242.7
[M-H]- 622.25719 248.5
[M+NH4]+ 641.29829 233.8
[M+K]+ 662.22763 233.0
[M+H-H2O]+ 606.26173 223.0
[M+HCOO]- 668.26267 245.1
[M+CH3COO]- 682.27832 240.5
[M+Na-2H]- 644.23914 229.6
[M]+ 623.26392 237.2
[M]- 623.26502 237.2
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.