CID 6483244

Alanine, n-[[2-[[4-[1-cyclohexyl-5-(1h-tetrazol-5-yl)-1h-benzimidazol-2-yl]phenoxy]methyl]-3'-hydroxy[1,1'-biphenyl]-4-yl]carbonyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C41H43N7O5
SMILES
CC(C(=O)OC(C)(C)C)NC(=O)C1=CC(=C(C=C1)C2=CC(=CC=C2)O)COC3=CC=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C7=NNN=N7
InChI
InChI=1S/C41H43N7O5/c1-25(40(51)53-41(2,3)4)42-39(50)29-15-19-34(27-9-8-12-32(49)22-27)30(21-29)24-52-33-17-13-26(14-18-33)38-43-35-23-28(37-44-46-47-45-37)16-20-36(35)48(38)31-10-6-5-7-11-31/h8-9,12-23,25,31,49H,5-7,10-11,24H2,1-4H3,(H,42,50)(H,44,45,46,47)
InChIKey
WLAKWBFODLTACC-UHFFFAOYSA-N
Compound name
tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

713.3326 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.33988 256.2
[M+Na]+ 736.32182 255.5
[M-H]- 712.32532 266.2
[M+NH4]+ 731.36642 246.9
[M+K]+ 752.29576 249.4
[M+H-H2O]+ 696.32986 241.9
[M+HCOO]- 758.33080 260.4
[M+CH3COO]- 772.34645 256.5
[M+Na-2H]- 734.30727 250.8
[M]+ 713.33205 255.1
[M]- 713.33315 255.1
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.