CID 6483258

1h-indole-2-propanoic acid, a-[[[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]amino]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C49H46ClFN8O4
SMILES
CC(C)(C)OC(=O)C(CC1=CC2=CC=CC=C2N1)NC(=O)C3=CC(=C(C=C3)C4=CC(=C(C=C4)F)Cl)COC5=CC=C(C=C5)C6=NC7=C(N6C8CCCCC8)C=CC(=C7)C9=NNN=N9
InChI
InChI=1S/C49H46ClFN8O4/c1-49(2,3)63-48(61)43(27-35-24-31-9-7-8-12-41(31)52-35)54-47(60)33-15-20-38(30-16-21-40(51)39(50)25-30)34(23-33)28-62-37-18-13-29(14-19-37)46-53-42-26-32(45-55-57-58-56-45)17-22-44(42)59(46)36-10-5-4-6-11-36/h7-9,12-26,36,43,52H,4-6,10-11,27-28H2,1-3H3,(H,54,60)(H,55,56,57,58)
InChIKey
WIOODBQTKAMLPX-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]-3-(1H-indol-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

864.3315 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.33878 267.3
[M+Na]+ 887.32072 267.4
[M-H]- 863.32422 279.6
[M+NH4]+ 882.36532 255.1
[M+K]+ 903.29466 260.0
[M+H-H2O]+ 847.32876 252.0
[M+HCOO]- 909.32970 265.3
[M+CH3COO]- 923.34535 266.2
[M+Na-2H]- 885.30617 259.4
[M]+ 864.33095 269.1
[M]- 864.33205 269.1
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.