CID 6483203

[1,1':2',1''-terphenyl]-4-carboxylic acid, 2-[[4-[1-cyclohexyl-5-(1h-tetrazol-5-yl)-1h-benzimidazol-2-yl]phenoxy]methyl]-

Structural Information

Molecular Formula
C40H34N6O3
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=CC=C7C8=CC=CC=C8
InChI
InChI=1S/C40H34N6O3/c47-40(48)29-17-21-34(35-14-8-7-13-33(35)26-9-3-1-4-10-26)30(23-29)25-49-32-19-15-27(16-20-32)39-41-36-24-28(38-42-44-45-43-38)18-22-37(36)46(39)31-11-5-2-6-12-31/h1,3-4,7-10,13-24,31H,2,5-6,11-12,25H2,(H,47,48)(H,42,43,44,45)
InChIKey
GZQWIGRTFLGFQK-UHFFFAOYSA-N
Compound name
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2-phenylphenyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.2692 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.27648 244.2
[M+Na]+ 669.25842 246.8
[M-H]- 645.26192 256.0
[M+NH4]+ 664.30302 237.2
[M+K]+ 685.23236 236.2
[M+H-H2O]+ 629.26646 227.2
[M+HCOO]- 691.26740 251.0
[M+CH3COO]- 705.28305 245.8
[M+Na-2H]- 667.24387 238.2
[M]+ 646.26865 239.8
[M]- 646.26975 239.8
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.