CID 6483245

Glycine, 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
C40H41N7O5
SMILES
CC(C)(C)OC(=O)CNC(=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/C40H41N7O5/c1-40(2,3)52-36(49)23-41-39(50)28-14-18-33(26-8-7-11-31(48)21-26)29(20-28)24-51-32-16-12-25(13-17-32)38-42-34-22-27(37-43-45-46-44-37)15-19-35(34)47(38)30-9-5-4-6-10-30/h7-8,11-22,30,48H,4-6,9-10,23-24H2,1-3H3,(H,41,50)(H,43,44,45,46)
InChIKey
MXUYFGRQNTUWGI-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]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

699.3169 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.32418 254.5
[M+Na]+ 722.30612 254.7
[M-H]- 698.30962 264.5
[M+NH4]+ 717.35072 245.9
[M+K]+ 738.28006 247.9
[M+H-H2O]+ 682.31416 239.9
[M+HCOO]- 744.31510 259.9
[M+CH3COO]- 758.33075 255.2
[M+Na-2H]- 720.29157 250.1
[M]+ 699.31635 253.5
[M]- 699.31745 253.5
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.