CID 6483231

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]-

Structural Information

Molecular Formula
C45H38ClFN8O4
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)NC(CC7=CC8=CC=CC=C8N7)C(=O)O)C9=CC(=C(C=C9)F)Cl
InChI
InChI=1S/C45H38ClFN8O4/c46-36-22-27(13-18-37(36)47)35-17-12-30(44(56)50-40(45(57)58)24-32-21-28-6-4-5-9-38(28)48-32)20-31(35)25-59-34-15-10-26(11-16-34)43-49-39-23-29(42-51-53-54-52-42)14-19-41(39)55(43)33-7-2-1-3-8-33/h4-6,9-23,33,40,48H,1-3,7-8,24-25H2,(H,50,56)(H,57,58)(H,51,52,53,54)
InChIKey
MZQKNBKROYBKJU-UHFFFAOYSA-N
Compound name
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)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

808.26886 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.27614 250.4
[M+Na]+ 831.25808 251.8
[M-H]- 807.26158 262.0
[M+NH4]+ 826.30268 239.7
[M+K]+ 847.23202 243.4
[M+H-H2O]+ 791.26612 235.5
[M+HCOO]- 853.26706 250.1
[M+CH3COO]- 867.28271 250.4
[M+Na-2H]- 829.24353 242.6
[M]+ 808.26831 250.8
[M]- 808.26941 250.8
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.