CID 6483255

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

Structural Information

Molecular Formula
C41H41ClFN7O4
SMILES
CC(C(=O)OC(C)(C)C)NC(=O)C1=CC(=C(C=C1)C2=CC(=C(C=C2)F)Cl)COC3=CC=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C7=NNN=N7
InChI
InChI=1S/C41H41ClFN7O4/c1-24(40(52)54-41(2,3)4)44-39(51)28-12-17-32(26-13-18-34(43)33(42)21-26)29(20-28)23-53-31-15-10-25(11-16-31)38-45-35-22-27(37-46-48-49-47-37)14-19-36(35)50(38)30-8-6-5-7-9-30/h10-22,24,30H,5-9,23H2,1-4H3,(H,44,51)(H,46,47,48,49)
InChIKey
MNLNHRDCXCXVRJ-UHFFFAOYSA-N
Compound name
tert-butyl 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

749.28925 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.29653 265.8
[M+Na]+ 772.27847 267.7
[M-H]- 748.28197 275.7
[M+NH4]+ 767.32307 257.1
[M+K]+ 788.25241 259.9
[M+H-H2O]+ 732.28651 249.7
[M+HCOO]- 794.28745 265.9
[M+CH3COO]- 808.30310 266.1
[M+Na-2H]- 770.26392 258.4
[M]+ 749.28870 267.4
[M]- 749.28980 267.4
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.